C140H128Cl6F4N22O16S — CID 159154860
6-(4-acetylpiperazin-1-yl)-N-[4-chloro-3-[(4-methylbenzoyl)amino]phenyl]pyridine-3-carboxamide;N-(3-benzamido-4-chlorophenyl)-4-methoxybenzamide;N-(3-benzamido-4-chlorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-benzamido-4-chlorophenyl)-4-methylsulfonylbenzamide;N-[4-chloro-3-[(2-fluoropyridine-3-carbonyl)amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 159154860) has the molecular formula C140H128Cl6F4N22O16S and a molecular weight of 2695.48 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)-N-[4-chloro-3-[(4-methylbenzoyl)amino]phenyl]pyridine-3-carboxamide;N-(3-benzamido-4-chlorophenyl)-4-methoxybenzamide;N-(3-benzamido-4-chlorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-benzamido-4-chlorophenyl)-4-methylsulfonylbenzamide;N-[4-chloro-3-[(2-fluoropyridine-3-carbonyl)amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide.
| Compound Name | 6-(4-acetylpiperazin-1-yl)-N-[4-chloro-3-[(4-methylbenzoyl)amino]phenyl]pyridine-3-carboxamide;N-(3-benzamido-4-chlorophenyl)-4-methoxybenzamide;N-(3-benzamido-4-chlorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-benzamido-4-chlorophenyl)-4-methylsulfonylbenzamide;N-[4-chloro-3-[(2-fluoropyridine-3-carbonyl)amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 159154860 |
| Molecular Formula | C140H128Cl6F4N22O16S |
| Molecular Weight | 2695.48 g/mol |
| Exact Mass | 2690.77 |
| IUPAC Name | 6-(4-acetylpiperazin-1-yl)-N-[4-chloro-3-[(4-methylbenzoyl)amino]phenyl]pyridine-3-carboxamide;N-(3-benzamido-4-chlorophenyl)-4-methoxybenzamide;N-(3-benzamido-4-chlorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-(3-benzamido-4-chlorophenyl)-4-methylsulfonylbenzamide;N-[4-chloro-3-[(2-fluoropyridine-3-carbonyl)amino]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[(2-methylbenzoyl)amino]phenyl]-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyridine-3-carboxamide |
| SMILES | CC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(Cl)c(NC(=O)c4ccc(C)cc4)c3)cn2)CC1.CN1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)c(NC(=O)c4ccccc4)c3)cc2)CC1.COc1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)c3ccccc3)c2)cc1.CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)c3ccccc3)c2)cc1.Cc1ccccc1C(=O)Nc1cc(NC(=O)c2ccc(N3C[C@@H](C)N[C@@H](C)C3)nc2)ccc1Cl.Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2F)c1 |
| InChI | InChI=1S/C26H26ClN5O3.C26H28ClN5O2.C26H27ClN4O2.C21H17ClN2O4S.C21H17ClN2O3.C20H13ClF4N4O2/c1-17-3-5-19(6-4-17)25(34)30-23-15-21(8-9-22(23)27)29-26(35)20-7-10-24(28-16-20)32-13-11-31(12-14-32)18(2)33;1-16-6-4-5-7-21(16)26(34)31-23-12-20(9-10-22(23)27)30-25(33)19-8-11-24(28-13-19)32-14-17(2)29-18(3)15-32;1-30-13-15-31(16-14-30)18-19-7-9-21(10-8-19)25(32)28-22-11-12-23(27)24(17-22)29-26(33)20-5-3-2-4-6-20;1-29(27,28)17-10-7-15(8-11-17)20(25)23-16-9-12-18(22)19(13-16)24-21(26)14-5-3-2-4-6-14;1-27-17-10-7-15(8-11-17)20(25)23-16-9-12-18(22)19(13-16)24-21(26)14-5-3-2-4-6-14;1-10-12(5-7-16(27-10)20(23,24)25)18(30)28-11-4-6-14(21)15(9-11)29-19(31)13-3-2-8-26-17(13)22/h3-10,15-16H,11-14H2,1-2H3,(H,29,35)(H,30,34);4-13,17-18,29H,14-15H2,1-3H3,(H,30,33)(H,31,34);2-12,17H,13-16,18H2,1H3,(H,28,32)(H,29,33);2-13H,1H3,(H,23,25)(H,24,26);2-13H,1H3,(H,23,25)(H,24,26);2-9H,1H3,(H,28,30)(H,29,31)/t;17-,18+;;;; |
| InChIKey | KJTKPKXWPSJFBJ-ZKGJBWEHSA-N |
| XLogP | 27.75 |
| TPSA | 489.43 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 189 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2695.48 |
| LogP ≤ 5 | 27.75 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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