C140H160Cl3F6N27O19S3 — CID 161412500
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[[3-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 161412500) has the molecular formula C140H160Cl3F6N27O19S3 and a molecular weight of 2841.54 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[[3-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.
| Compound Name | N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[[3-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide |
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| PubChem CID | 161412500 |
| Molecular Formula | C140H160Cl3F6N27O19S3 |
| Molecular Weight | 2841.54 g/mol |
| Exact Mass | 2838.05 |
| IUPAC Name | N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[[3-[[(2S)-3,3-dimethyl-1-[(2S,4R)-4-methyl-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]methyl]piperidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide |
| SMILES | C=C(NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCO[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C1)C(C)(C)C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)CCOC[C@H]2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccn[nH]3)C2)C(C)(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCC2CCN(c3ncc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cc3-c3ccn[nH]3)CC2)C(C)(C)C)cc1 |
| InChI | InChI=1S/C47H54ClF2N9O7S.C47H54ClF2N9O6S.C46H52ClF2N9O6S/c1-28-40(67-27-53-28)31-7-5-29(6-8-31)23-52-44(63)38-22-34(60)25-59(38)45(64)41(46(2,3)4)56-39(61)16-20-65-26-30-14-18-58(19-15-30)42-36(37-13-17-54-57-37)21-32(24-51-42)43(62)55-33-9-11-35(12-10-33)66-47(48,49)50;1-28-20-38(44(62)52-22-30-6-8-32(9-7-30)40-29(2)53-27-66-40)59(24-28)45(63)41(46(3,4)5)56-39(60)16-19-64-26-31-15-18-58(25-31)42-36(37-14-17-54-57-37)21-33(23-51-42)43(61)55-34-10-12-35(13-11-34)65-47(48,49)50;1-27(50-22-29-6-8-30(9-7-29)40-28(2)52-26-65-40)38-21-33(59)24-58(38)44(62)41(45(3,4)5)55-39(60)16-19-63-35-15-18-57(25-35)42-36(37-14-17-53-56-37)20-31(23-51-42)43(61)54-32-10-12-34(13-11-32)64-46(47,48)49/h5-13,17,21,24,27,30,34,38,41,60H,14-16,18-20,22-23,25-26H2,1-4H3,(H,52,63)(H,54,57)(H,55,62)(H,56,61);6-14,17,21,23,27-28,31,38,41H,15-16,18-20,22,24-26H2,1-5H3,(H,52,62)(H,54,57)(H,55,61)(H,56,60);6-14,17,20,23,26,33,35,38,41,50,59H,1,15-16,18-19,21-22,24-25H2,2-5H3,(H,53,56)(H,54,61)(H,55,60)/t34-,38+,41-;28-,31+,38+,41-;33-,35+,38+,41-/m111/s1 |
| InChIKey | VVQULASZKRUKHZ-DNUYLWKGSA-N |
| XLogP | 21.50 |
| TPSA | 574.70 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 51 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2841.54 |
| LogP ≤ 5 | 21.50 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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