C140H179F6N31O17S4 — CID 161409650
N-[(2R,3S)-3-[4-[[(2S)-5-(5-cyano-3-pyridinyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide (PubChem CID 161409650) has the molecular formula C140H179F6N31O17S4 and a molecular weight of 2810.43 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-5-(5-cyano-3-pyridinyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide.
| Compound Name | N-[(2R,3S)-3-[4-[[(2S)-5-(5-cyano-3-pyridinyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide |
|---|---|
| PubChem CID | 161409650 |
| Molecular Formula | C140H179F6N31O17S4 |
| Molecular Weight | 2810.43 g/mol |
| Exact Mass | 2808.29 |
| IUPAC Name | N-[(2R,3S)-3-[4-[[(2S)-5-(5-cyano-3-pyridinyl)-2-cycloheptyl-5,5-difluoro-4-oxopentanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-(3-ethyl-1,2-oxazol-4-yl)-4-oxobutanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[4-[[(2S)-2-cycloheptyl-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide;N-[(2R,3S)-3-[3-fluoro-4-[[(2S)-2-(4-methylcyclohexyl)-4-oxo-4-(2-propan-2-ylpyrazol-3-yl)butanoyl]amino]phenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]thiadiazole-5-carboxamide |
| SMILES | CC(C)n1nccc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.CC1CCC([C@H](CC(=O)c2ccnn2C(C)C)C(=O)Nc2ccc([C@H](C)[C@@H](NC(=O)c3cnns3)C(=O)N3CCN(C)CC3)cc2F)CC1.CCc1nocc1C(=O)C[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)c2cnns2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.C[C@@H](c1ccc(NC(=O)[C@@H](CC(=O)C(F)(F)c2cncc(C#N)c2)C2CCCCCC2)c(F)c1)[C@@H](NC(=O)c1cnns1)C(=O)N1CCN(C)CC1 |
| InChI | InChI=1S/C36H41F3N8O4S.2C35H47FN8O4S.C34H44FN7O5S/c1-22(32(44-34(50)30-21-42-45-52-30)35(51)47-13-11-46(2)12-14-47)25-9-10-29(28(37)16-25)43-33(49)27(24-7-5-3-4-6-8-24)17-31(48)36(38,39)26-15-23(18-40)19-41-20-26;1-21(2)44-29(12-13-38-44)30(45)19-26(24-8-6-22(3)7-9-24)33(46)39-28-11-10-25(18-27(28)36)23(4)32(40-34(47)31-20-37-41-49-31)35(48)43-16-14-42(5)15-17-43;1-22(2)44-29(13-14-38-44)30(45)20-26(24-9-7-5-6-8-10-24)33(46)39-28-12-11-25(19-27(28)36)23(3)32(40-34(47)31-21-37-41-49-31)35(48)43-17-15-42(4)16-18-43;1-4-27-25(20-47-39-27)29(43)18-24(22-9-7-5-6-8-10-22)32(44)37-28-12-11-23(17-26(28)35)21(2)31(38-33(45)30-19-36-40-48-30)34(46)42-15-13-41(3)14-16-42/h9-10,15-16,19-22,24,27,32H,3-8,11-14,17H2,1-2H3,(H,43,49)(H,44,50);10-13,18,20-24,26,32H,6-9,14-17,19H2,1-5H3,(H,39,46)(H,40,47);11-14,19,21-24,26,32H,5-10,15-18,20H2,1-4H3,(H,39,46)(H,40,47);11-12,17,19-22,24,31H,4-10,13-16,18H2,1-3H3,(H,37,44)(H,38,45)/t22-,27-,32+;22?,23-,24?,26-,32+;23-,26-,32+;21-,24-,31+/m0000/s1 |
| InChIKey | VVHKNIDZBIJLJT-KVCVXWJHSA-N |
| XLogP | 19.31 |
| TPSA | 596.75 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2810.43 |
| LogP ≤ 5 | 19.31 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 40 |