C86H93Cl4F7N16O13 — CID 159917796
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride (PubChem CID 159917796) has the molecular formula C86H93Cl4F7N16O13 and a molecular weight of 1833.59 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride.
| Compound Name | 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride |
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| PubChem CID | 159917796 |
| Molecular Formula | C86H93Cl4F7N16O13 |
| Molecular Weight | 1833.59 g/mol |
| Exact Mass | 1830.58 |
| IUPAC Name | 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indole-5-carbonyl azide;N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;2-(3-acetylindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide;carbon dioxide;3,3-difluoropiperidine;methane;hydrochloride |
| SMILES | C.C.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)N=[N+]=[N-])cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccccc12.Cl.FC1(F)CCCNC1.O=C=O |
| InChI | InChI=1S/C30H31ClF3N5O4.C25H22ClFN6O4.C23H22ClFN4O3.C5H9F2N.CO2.2CH4.ClH/c1-18(40)23-14-38(25-9-6-20(12-22(23)25)36-29(43)37-11-3-10-30(33,34)17-37)16-27(42)39(21-7-8-21)15-26(41)35-13-19-4-2-5-24(31)28(19)32;1-14(34)19-11-32(21-8-5-15(9-18(19)21)25(37)30-31-28)13-23(36)33(17-6-7-17)12-22(35)29-10-16-3-2-4-20(26)24(16)27;1-14(30)23-17-6-2-3-8-19(17)29(27-23)13-21(32)28(16-9-10-16)12-20(31)26-11-15-5-4-7-18(24)22(15)25;6-5(7)2-1-3-8-4-5;2-1-3;;;/h2,4-6,9,12,14,21H,3,7-8,10-11,13,15-17H2,1H3,(H,35,41)(H,36,43);2-5,8-9,11,17H,6-7,10,12-13H2,1H3,(H,29,35);2-8,16H,9-13H2,1H3,(H,26,31);8H,1-4H2;;2*1H4;1H |
| InChIKey | XLKQGTQNBZJASP-UHFFFAOYSA-N |
| XLogP | 15.06 |
| TPSA | 371.46 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 126 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1833.59 |
| LogP ≤ 5 | 15.06 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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