About N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 159171305) has the molecular formula C106H91ClF18N24O3
and a molecular weight of 2126.48 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 159171305) is N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC(C)(C)C#Cc1ccc(-c2ccc(Cl)n3c(N)nnc23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.CC(C)(C)C#Cc1ccc(-c2cccn3c(N)nnc23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.Cc1ccc(-c2ccc(C#CC(C)(C)C)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c2nnc(N)n12.
What is the InChIKey of N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is KLSKLDQJQPWETF-DJRLUSNBSA-N. The full InChI is InChI=1S/C36H32F6N8O.C35H29ClF6N8O.C35H30F6N8O/c1-17-5-7-23(33-46-47-34(43)50(17)33)22-8-6-21(9-10-35(2,3)4)44-29(22)26(13-18-11-19(37)14-20(38)12-18)45-27(51)16-49-31-28(30(48-49)32(39)40)24-15-25(24)36(31,41)42;1-34(2,3)9-8-19-4-5-20(21-6-7-25(36)50-32(21)46-47-33(50)43)28(44-19)24(12-16-10-17(37)13-18(38)11-16)45-26(51)15-49-30-27(29(48-49)31(39)40)22-14-23(22)35(30,41)42;1-34(2,3)9-8-20-6-7-21(22-5-4-10-48-32(22)45-46-33(48)42)28(43-20)25(13-17-11-18(36)14-19(37)12-17)44-26(50)16-49-30-27(29(47-49)31(38)39)23-15-24(23)35(30,40)41/h5-8,11-12,14,24-26,32H,13,15-16H2,1-4H3,(H2,43,47)(H,45,51);4-7,10-11,13,22-24,31H,12,14-15H2,1-3H3,(H2,43,47)(H,45,51);4-7,10-12,14,23-25,31H,13,15-16H2,1-3H3,(H2,42,46)(H,44,50)/t24-,25+,26-;22-,23+,24-;23-,24+,25-/m000/s1.
What are the key properties of N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 2126.48 g/mol, XLogP of 20.44, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;N-[(1S)-1-[3-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 159171305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).