C151H157F4N29O18S3 — CID 158365264
(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 158365264) has the molecular formula C151H157F4N29O18S3 and a molecular weight of 2838.29 g/mol. Its IUPAC name is (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.
| Compound Name | (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide |
|---|---|
| PubChem CID | 158365264 |
| Molecular Formula | C151H157F4N29O18S3 |
| Molecular Weight | 2838.29 g/mol |
| Exact Mass | 2836.14 |
| IUPAC Name | (3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-hydroxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide |
| SMILES | COCCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CC=C(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)cc1F.COCCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CCC(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)cc1F.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(OCCO)c4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ncccn4)s3)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(OCCO)c4)c3c2)CCN(CC(=O)N2CCC(c3ccc(-c4ncccn4)cc3)CC2)C1 |
| InChI | InChI=1S/C39H42FN7O4S.C39H40FN7O4S.C38H40FN7O5.C35H35FN8O5S/c2*1-50-20-21-51-34-11-8-29(22-32(34)40)36-31-23-30(9-10-33(31)44-45-36)43-38(49)39(52-2)14-19-46(25-39)24-35(48)47-17-12-27(13-18-47)26-4-6-28(7-5-26)37-41-15-3-16-42-37;1-50-38(37(49)42-29-8-10-32-30(22-29)35(44-43-32)28-7-9-31(39)33(21-28)51-20-19-47)13-18-45(24-38)23-34(48)46-16-11-26(12-17-46)25-3-5-27(6-4-25)36-40-14-2-15-41-36;1-48-35(34(47)40-24-4-6-27-25(18-24)31(42-41-27)23-3-5-26(36)28(17-23)49-16-15-45)9-14-43(21-35)20-30(46)44-12-7-22(8-13-44)33-39-19-29(50-33)32-37-10-2-11-38-32/h3-11,15-16,22-23,27H,12-14,17-21,24-25H2,1-2H3,(H,43,49)(H,44,45);3-12,15-16,22-23H,13-14,17-21,24-25H2,1-2H3,(H,43,49)(H,44,45);2-10,14-15,21-22,26,47H,11-13,16-20,23-24H2,1H3,(H,42,49)(H,43,44);2-7,10-11,17-19,45H,8-9,12-16,20-21H2,1H3,(H,40,47)(H,41,42)/t2*39-;38-;35-/m0000/s1 |
| InChIKey | GTYMVHIBMRLFTQ-VDYTVHMDSA-N |
| XLogP | 20.55 |
| TPSA | 555.63 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 205 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2838.29 |
| LogP ≤ 5 | 20.55 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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