C127H178Cl7FN30O10S2 — CID 162244809
N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 162244809) has the molecular formula C127H178Cl7FN30O10S2 and a molecular weight of 2616.32 g/mol. Its IUPAC name is N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.
| Compound Name | N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide |
|---|---|
| PubChem CID | 162244809 |
| Molecular Formula | C127H178Cl7FN30O10S2 |
| Molecular Weight | 2616.32 g/mol |
| Exact Mass | 2611.16 |
| IUPAC Name | N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide |
| SMILES | C/N=C(\NC(C)=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CC/N=C(\NC#N)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCCCN(C(=O)NCC)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.CNC(=O)N(Cc1cccc(C#N)n1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.COCCN(C(=O)Nc1ccc(F)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1 |
| InChI | InChI=1S/C27H37ClFN5O3.C26H36ClN7OS.C26H37ClN6O2S.C25H31Cl2N7O2.C23H37Cl2N5O2/c1-18-17-24(28)31-20(3)25(18)26(35)30-12-9-19(2)33-13-10-23(11-14-33)34(15-16-37-4)27(36)32-22-7-5-21(29)6-8-22;1-5-29-26(31-17-28)34(15-21-9-13-36-16-21)22-7-11-33(12-8-22)19(3)6-10-30-25(35)24-18(2)14-23(27)32-20(24)4;1-17-14-23(27)30-19(3)24(17)25(35)29-10-6-18(2)32-11-7-22(8-12-32)33(15-21-9-13-36-16-21)26(28-5)31-20(4)34;1-16-13-21(26)32-23(27)22(16)24(35)30-10-7-17(2)33-11-8-20(9-12-33)34(25(36)29-3)15-19-6-4-5-18(14-28)31-19;1-5-7-12-30(23(32)26-6-2)18-9-13-29(14-10-18)17(4)8-11-27-22(31)20-16(3)15-19(24)28-21(20)25/h5-8,17,19,23H,9-16H2,1-4H3,(H,30,35)(H,32,36);9,13-14,16,19,22H,5-8,10-12,15H2,1-4H3,(H,29,31)(H,30,35);9,13-14,16,18,22H,6-8,10-12,15H2,1-5H3,(H,29,35)(H,28,31,34);4-6,13,17,20H,7-12,15H2,1-3H3,(H,29,36)(H,30,35);15,17-18H,5-14H2,1-4H3,(H,26,32)(H,27,31)/t2*19-;18-;2*17-/m11111/s1 |
| InChIKey | ZXENPBDGWCVNMW-YUMRQANZSA-N |
| XLogP | 21.27 |
| TPSA | 465.20 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 177 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2616.32 |
| LogP ≤ 5 | 21.27 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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