CAS: 830346-51-5; Tert-Butyl (R)-(2-(5-(2-Fluoro-3-Methoxyphenyl)-3-(2-Fluoro-6-(Trifluoromethyl)Benzyl)-4-Methyl-2,6-Dioxo-3,6-Dihydropyrimidin-1(2H)-yl)-1-Phenylethyl)Carbamate

该化合物是一个复杂的有机化合物,其特点是分子结构复杂,包括多种功能组,如氨酸,丙酰胺和各种芳香环.这种复合体展示了药物的典型特性,可能包括中度至高脂性,因为存在多种芳香和氟化亚基元素.分子设计表明潜在的生物活动,有可能是生物化学途径中的抑制剂或调制导剂.氟原子的存在可能会增强代谢稳定性和生物利用率.此外,如(1R)配置所示,这种化合物的立体化学化学特性可能会影响其与生物目标的相互作用,从而影响其药性和安全性,这种化学特性可能进一步体现在该化合物的化学特性.

英文名称Tert-Butyl (R)-(2-(5-(2-Fluoro-3-Methoxyphenyl)-3-(2-Fluoro-6-(Trifluoromethyl)Benzyl)-4-Methyl-2,6-Dioxo-3,6-Dihydropyrimidin-1(2H)-yl)-1-Phenylethyl)Carbamate
中文名称N-[(1R)-2-[5-(2-氟-3-甲氧基苯基)-3-[[2-氟-6-(三氟甲基)苯基]甲基]-3,6-二氢-4-甲基-2,6-二氧代-1(2H)-嘧啶基]-1-苯基乙基]氨基甲酸叔丁酯
IUPAC名称tert-butyl (R)-(2-(5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-(trifluoromethyl)benzyl)-4-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl)-1-phenylethyl)carbamate
其它别名Carbamic Acid, N-[(1R)-2-[5-(2-Fluoro-3-Methoxyphenyl)-3-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-3,6-Dihydro-4-Methyl-2,6-Dioxo-1(2H)-Pyrimidinyl]-1-Phenylethyl]-, 1,1-Dimethylethyl Ester; N-[(1R)-2-[5-(2-Fluoro-3-Methoxyphenyl)-3-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-3,6-Dihydro-4-Methyl-2,6-Dioxo-1(2H)-Pyrimidinyl]-1-Phenylethyl]Carbamic Acid 1,1-Dimethylethyl Ester; (R)-3-[2-(Boc-Amino)-2-Phenylethyl]-5-(2-Fluoro-3-Methoxyphenyl)-1-[2-Fluoro-6-(Trifluoromethyl)Benzyl]-6-Methylpyrimidine-2,4(1H,3H)-Dione; Tert-Butyl N-[(1R)-2-[5-(2-Fluoro-3-Methoxy-Phenyl)-3-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-4-Methyl-2,6-Dioxo-Pyrimidin-1-Yl]-1-Phenyl-Ethyl]Carbamate; 3-[(2R)-N-(Tert-Butoxycarbonyl)Amino-2-Phenylethyl]-2-(2-Fluoro-3-Methoxyphenyl)-1-[2-Fluoro-6-(Trifluoromethyl)Benzyl]-6-Methyl-2,4(1H,3H)-Pyrimidinedione; Tert-Butyl (R)-(2-(5-(2-Fluoro-3-Methoxyphenyl)-3-(2-Fluoro-6-(Trifluoromethyl)Benzyl)-4-Methyl-2,6-; Tert-Butyl (R)-(2-(5-(2-Fluoro-3-Methoxyphenyl)-3-(2-Fluoro-6-(Trifluoromethyl)Benzyl)-4-Methyl-2,6-Dioxo-3,6-Dihydropyrimidin-1(2H)-yl)-1-Phenylethyl)Carbamate; N-[(1R)-2-[5-(2-Fluoro-3-Methoxyphenyl)-3-[[2-Fluoro-6-(Trifluoromethyl)Phenyl]Methyl]-3,6-Dihydro-4-Methyl-2,6-Dioxo-1(2H)-Pyrimidinyl]-1-Phenylethyl]-, 1,1-Dimethylethyl Ester
CAS编号830346-51-5
MFCD编号:MFCD12546648
FDA UNII编号:A9HP97C98Y
分子式:C33H32F5N3O5分子量:645.63
产品CID: 1819898
产品分类分析化学 → 标准品 → 药典标准品和杂质标准品

相似结构搜索
InChIKey: UOUIRPGFUIEVPG-VWLOTQADSA-N
InChI=1S/C33H32F5N3O5/c1-19-27(21-13-9-16-26(45-5)28(21)35)29(42)41(18-25(20-11-7-6-8-12-20)39-30(43)46-32(2,3)4)31(44)40(19)17-22-23(33(36,37)38)14-10-15-24(22)34/h6-16,
计算化学: 氢键受体数10.0氢键供体数1.0可旋转键数10.0

MSDS等安全信息

上下游产品

{(R)-2-[5-bromo-3-(2-fluoro-6-trifluoromethyl-benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenyl-ethyl}-carbamic acid tert-butyl ester (2-fluoro-3-methoxyphenyl)boronic acid 5-bromo-6-methyluracil 5-(2-fluoro-3-methoxyphenyl)-1-{[2-fluoro-6-(trifluoromethyl)phenyl]methyl}-6-methylpyrimidine-2,4(1H,3H)-dione3-[(2R)-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methyl-2,4(1H,3H)-pyrimidinedione trifluoroacetate 3-[(2R)-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methyl-2,4(1H,3H)-pyrimidinedione trifluoroacetate 4-((R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-(2-fluoro-6-trifluoromethylbenzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidine-1-yl]-1-phenylethylamino)butyric acid ethyl ester

合成工艺路线路线简述

830346-49-1 + 352303-67-4 = 830346-51-5
反应条件:1.1 Reagents: Sodium Carbonate Solvents: 1,4-Dioxane,Water; 10 Min,Rt1.2 Catalysts: Tetrakis(Triphenylphosphine)Palladium; 16 H,90 °C; 90 °C -> Rt
标题:Discovery Of Sodium R-(+)-4-{2-[5-(2-Fluoro-3-Methoxyphenyl)-3-(2-Fluoro-6-[trifluoromethyl]Benzyl)-4-Methyl-2,6-Dioxo-3,6-Dihydro-2H-Pyrimidin-1-Yl]-1-Phenylethylamino}Butyrate (Elagolix),A Potent And Orally Available Nonpeptide Antagonist Of The Human Gonadotropin-Releasing Hormone Receptor
作者:Chen,Chen; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:2008 卷标:51(23) 页码:7478-7485

📜5-溴-1-(2-氟-6-(三氟甲基)苄基)-4-羟基-6-甲基嘧啶-2(1H)-酮置于偶氮二甲酸二叔丁酯,Sodium Carbonate,三苯基膦体系中,用 1,4-二氧六环,水,甲苯作为反应溶剂,化学反应 0.25H,反应生成 N-[(1R)-2-[5-(2-氟-3-甲氧基苯基)-3-[[2-氟-6-(三氟甲基)苯基]甲基]-3,6-二氢-4-甲基-2,6-二氧代-1(2H)-嘧啶基]-1-苯基乙基]氨基甲酸叔丁酯
参考文献: Process For The Preparation Of Elagolix Sodium And Intermediates Thereof[fr] Procédé De Préparation D'élagolix Sodique Et D'Intermédiaires Correspondants
标题: Process For The Preparation Of Elagolix Sodium And Intermediates Thereof[fr] Procédé De Préparation D'élagolix Sodique Et D'Intermédiaires Correspondants
摘要:本发明涉及formula A的化合物,同分异构体,多型体及其制备方法,其中s是药用可接受的盐,R选自氢或c1-C3烷基,该烷基上取代有r4;其中r4选自-Cn,Cor5;其中r5选自nr6R7,Or8;其中r6和r7选自氢,直链或支链烷基,R8选自直链或支链烷基.本发明还提供了利用formula A的化合物制备elagolix或药用可接受的盐的方法.

海关参考信息

2902600000-乙苯
2905122000-异丙醇
2905143000-叔丁醇
2912110000-甲醛
💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
详情请参考：📖 海关编码查询和海关进出口税则

专利信息

专利号:US-11858901-B2
优先权日:2019-10-30
标题:3-((R)-2-(amino-2-phenylethyl)-1-(2-fluoro-6 trifluoromethyl benzyl)-5-iodo-6-methyl-1H-pyrimidine-2,4-dione or a salt thereof, process for its preparation, and its use in the synthesis of elagolix
发明人：BALLETTE ROBERTO; JIMÃ‰NEZ ALONSO OSCAR; GARCÃ?A GARCÃ?A ELENA; DOBARRO RODRÃ?GUEZ ALICIA
权利人:MOEHS IBERICA SL
摘要:A new intermediate is useful in the synthesis of elagolix. A process for obtaining the intermediate includes reacting a precursor with iodine monochloride in the presence of an organic solvent. A process for preparing elagolix makes use of the intermediate. The intermediate can be 3-((R)-2-(amino-2-phenylethyl)-1-(2-fluoro-6-trifluoromethylbenzyl)-5-iodo-6-methyl-1H-pyrimidine-2,4-dione or a salt thereof, such as a hydrochloride.

专利号:ES-2802815-A1
优先权日:2019-07-12
标题:SALT 3- [2 (R) -AMINO-2-PHENYLETHYL] -5- (2-FLUORO-3-METOXIFENIL) -1- [2-FLUORO-6- (TRIFLUOROMETIL) BENZYL] -6-METHYL-1H -PYRIMIDIN-2,4 (1H, 3H) -DIONA (I) IN SOLID FORM, PROCEDURE FOR ITS PREPARATION AND USE OF THE SAME IN THE SYNTHESIS OF ELAGOLIX

专利号:WO-2021009034-A1
优先权日:2019-07-12
标题 :3-[2(r)-amino-2-phenylethyl]-5-(2-fluoro-3-methoxyphenyl)-1-[2-fluoro-6-(trifluoromethyl)benzyl]-6-methyl-1h-pyrimidine-2,4(1h,3h)-dione hydrochloride salt (i) in solid form, process for preparing same, and use thereof in the synthesis of elagolix

专利号:ES-2802815-B2
优先权日:2019-07-12
标题:3-[2(R)-AMINO-2-PHENYETHYL]-5-(2-FLUORO-3-METHOXYPHENYL)-1-[2-FLUORO-6-(TRIFLUOROMETHYL)BENZYL]-6-METHYL-1H HYDROCHLORIDE SALT -PYRIMIDIN-2,4(1H,3H)-DIONE (I) IN SOLID FORM, PROCEDURE FOR ITS PREPARATION AND USE OF THE SAME IN THE SYNTHESIS OF ELAGOLIX