C124H145N29O12S3 — CID 157144123
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 157144123) has the molecular formula C124H145N29O12S3 and a molecular weight of 2329.92 g/mol. Its IUPAC name is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide.
| Compound Name | 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide |
|---|---|
| PubChem CID | 157144123 |
| Molecular Formula | C124H145N29O12S3 |
| Molecular Weight | 2329.92 g/mol |
| Exact Mass | 2328.08 |
| IUPAC Name | 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide |
| SMILES | Cc1cc(C)c(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(N(CC(N)=O)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ncccc2S(N)(=O)=O)CC1 |
| InChI | InChI=1S/C32H38N8O4S.C31H37N7O3S.C31H35N7O2.C30H35N7O3S/c1-22-18-23(2)28(40(21-30(34)41)25-9-12-37(13-10-25)27-7-4-3-6-24(27)20-33)19-26(22)32(42)39-16-14-38(15-17-39)31-29(45(35,43)44)8-5-11-36-31;1-21-17-22(2)29(35-26(21)18-24-10-13-36(14-11-24)27-8-5-4-7-25(27)19-32)31(39)38-16-15-37(20-23(38)3)30-28(42(33,40)41)9-6-12-34-30;1-21-18-22(2)27(35-24-9-12-36(13-10-24)28-8-4-3-6-23(28)20-32)19-26(21)31(40)38-16-14-37(15-17-38)30-25(29(33)39)7-5-11-34-30;1-21-18-22(2)28(30(38)37-16-14-36(15-17-37)29-27(41(32,39)40)8-5-11-33-29)34-25(21)19-23-9-12-35(13-10-23)26-7-4-3-6-24(26)20-31/h3-8,11,18-19,25H,9-10,12-17,21H2,1-2H3,(H2,34,41)(H2,35,43,44);4-9,12,17,23-24H,10-11,13-16,18,20H2,1-3H3,(H2,33,40,41);3-8,11,18-19,24,35H,9-10,12-17H2,1-2H3,(H2,33,39);3-8,11,18,23H,9-10,12-17,19H2,1-2H3,(H2,32,39,40)/t;23-;;/m.0../s1 |
| InChIKey | AKNCEJBFWFWMPJ-FYGZFEGNSA-N |
| XLogP | 12.31 |
| TPSA | 561.59 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 168 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2329.92 |
| LogP ≤ 5 | 12.31 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 32 |