C72H98Cl3N15O8S — CID 158375067
4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(1-ethynylcyclopropyl)methyl]piperidine-1-carboxamide;4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(methanesulfonamido)ethyl]piperidine-1-carboxamide;4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-1-carboxamide (PubChem CID 158375067) has the molecular formula C72H98Cl3N15O8S and a molecular weight of 1440.10 g/mol. Its IUPAC name is 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(1-ethynylcyclopropyl)methyl]piperidine-1-carboxamide;4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(methanesulfonamido)ethyl]piperidine-1-carboxamide;4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-1-carboxamide.
| Compound Name | 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(1-ethynylcyclopropyl)methyl]piperidine-1-carboxamide;4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(methanesulfonamido)ethyl]piperidine-1-carboxamide;4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-1-carboxamide |
|---|---|
| PubChem CID | 158375067 |
| Molecular Formula | C72H98Cl3N15O8S |
| Molecular Weight | 1440.10 g/mol |
| Exact Mass | 1437.65 |
| IUPAC Name | 4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[(1-ethynylcyclopropyl)methyl]piperidine-1-carboxamide;4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[2-(methanesulfonamido)ethyl]piperidine-1-carboxamide;4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-1-carboxamide |
| SMILES | C#CC1(CNC(=O)N2CCC(C(C)(C)[C@H](O)c3cc(Cl)cc4cn[nH]c34)CC2)CC1.CC(C)(C1CCN(C(=O)NCCNS(C)(=O)=O)CC1)[C@H](O)c1cc(Cl)cc2cn[nH]c12.CN1CCN(Cc2ccc(NC(=O)N3CCC(C(C)(C)[C@H](O)c4cc(Cl)cc5cn[nH]c45)CC3)cc2)CC1 |
| InChI | InChI=1S/C29H39ClN6O2.C23H29ClN4O2.C20H30ClN5O4S/c1-29(2,27(37)25-17-23(30)16-21-18-31-33-26(21)25)22-8-10-36(11-9-22)28(38)32-24-6-4-20(5-7-24)19-35-14-12-34(3)13-15-35;1-4-23(7-8-23)14-25-21(30)28-9-5-16(6-10-28)22(2,3)20(29)18-12-17(24)11-15-13-26-27-19(15)18;1-20(2,18(27)16-11-15(21)10-13-12-23-25-17(13)16)14-4-8-26(9-5-14)19(28)22-6-7-24-31(3,29)30/h4-7,16-18,22,27,37H,8-15,19H2,1-3H3,(H,31,33)(H,32,38);1,11-13,16,20,29H,5-10,14H2,2-3H3,(H,25,30)(H,26,27);10-12,14,18,24,27H,4-9H2,1-3H3,(H,22,28)(H,23,25)/t27-;20-;18-/m111/s1 |
| InChIKey | GVBWJSQZWQJAFQ-RZMOOTTGSA-N |
| XLogP | 11.32 |
| TPSA | 296.40 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 99 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1440.10 |
| LogP ≤ 5 | 11.32 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 13 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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