About 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide
1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide (PubChem CID 162063006) has the molecular formula C155H127F26N23O9S
and a molecular weight of 2981.89 g/mol. Its IUPAC name is 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide.
Frequently Asked Questions
What is the IUPAC name of 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide?
The IUPAC name of 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide (CID 162063006) is 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide.
What is the SMILES notation for 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide?
The canonical SMILES for 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2[nH]c(=O)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CN(C)S(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)cc1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cncc2ccccc12.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2cccnc2c1.
What is the InChIKey of 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide?
The InChIKey is ZABYRHQSCCBEFK-YTMDWOPQSA-N. The full InChI is InChI=1S/C32H23F6N5O.C32H28F6N4O3S.C31H22F6N6O.C31H29F3N4O2.C29H25F5N4O2/c33-18-8-16(9-19(34)11-18)10-25(28-21(6-3-7-40-28)23-14-39-13-17-4-1-2-5-20(17)23)41-26(44)15-43-30-27(29(42-43)31(35)36)22-12-24(22)32(30,37)38;1-41(2)46(44,45)23-7-5-18(6-8-23)24-4-3-9-39-28(24)19(10-17-11-20(33)14-21(34)12-17)13-22(43)16-42-30-27(29(40-42)31(35)36)25-15-26(25)32(30,37)38;32-18-6-15(7-19(33)10-18)8-24(27-21(12-38-14-40-27)17-4-3-16-2-1-5-39-23(16)9-17)41-25(44)13-43-29-26(28(42-43)30(34)35)20-11-22(20)31(29,36)37;1-18(35)27-15-20(8-9-28(27)34)25-6-4-10-36-30(25)21(11-19-12-22(32)16-23(33)13-19)14-24(39)17-38-29-7-3-2-5-26(29)31(40)37-38;1-17-4-6-19(7-5-17)22-3-2-9-35-27(22)24(13-18-11-20(30)14-21(31)12-18)36-26(39)15-38-25-16-40-10-8-23(25)28(37-38)29(32,33)34/h1-9,11,13-14,22,24-25,31H,10,12,15H2,(H,41,44);3-9,11-12,14,19,25-26,31H,10,13,15-16H2,1-2H3;1-7,9-10,12,14,20,22,24,30H,8,11,13H2,(H,41,44);4,6,8-10,12-13,15-16,21H,1-3,5,7,11,14,17,35H2,(H,37,40);2-7,9,11-12,14,24H,8,10,13,15-16H2,1H3,(H,36,39)/t22?,24?,25-;19-,25?,26?;20?,22?,24-;21-;24-/m01010/s1.
What are the key properties of 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide?
1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide has a molecular weight of 2981.89 g/mol, XLogP of 31.21, 43 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-isoquinolin-4-yl-2-pyridinyl)ethyl]acetamide;4-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-N,N-dimethylbenzenesulfonamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 162063006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).