C155H187BrF6N52O18 — CID 158287366
1-[4-[6-[[2-(5-bromo-3-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[(2-cyclopentylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-(2,2-dimethylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[[2-(oxan-4-yl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-(oxetan-3-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 158287366) has the molecular formula C155H187BrF6N52O18 and a molecular weight of 3260.44 g/mol. Its IUPAC name is 1-[4-[6-[[2-(5-bromo-3-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[(2-cyclopentylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-(2,2-dimethylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[[2-(oxan-4-yl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-(oxetan-3-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
| Compound Name | 1-[4-[6-[[2-(5-bromo-3-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[(2-cyclopentylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-(2,2-dimethylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[[2-(oxan-4-yl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-(oxetan-3-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide |
|---|---|
| PubChem CID | 158287366 |
| Molecular Formula | C155H187BrF6N52O18 |
| Molecular Weight | 3260.44 g/mol |
| Exact Mass | 3257.44 |
| IUPAC Name | 1-[4-[6-[[2-(5-bromo-3-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[(2-cyclopentylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-(2,2-dimethylpropyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[[2-(oxan-4-yl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[[2-(3-pyridin-2-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-(oxetan-3-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide |
| SMILES | CC(C)(C)CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)CC3CCCC3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)CC3CCOCC3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(-c4ccccn4)c3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(N4CCCC4)c3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cncc(Br)c3)nn2)nn1.O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCn2cc(C(=O)NCC3COC3)nn2)nn1 |
| InChI | InChI=1S/C25H30F3N7O3.C25H26N8O2.C24H26F3N7O4.C24H30N8O2.C19H21BrN8O2.C19H27N7O3.C19H27N7O2/c1-24(2,3)16-29-23(37)20-15-35(34-32-20)12-5-4-8-18-10-11-21(33-31-18)30-22(36)14-17-7-6-9-19(13-17)38-25(26,27)28;1-26-25(35)22-17-33(32-30-22)14-5-3-9-20-11-12-23(31-29-20)28-24(34)16-18-7-6-8-19(15-18)21-10-2-4-13-27-21;25-24(26,27)38-19-6-3-4-16(10-19)11-22(35)29-21-8-7-18(30-32-21)5-1-2-9-34-13-20(31-33-34)23(36)28-12-17-14-37-15-17;1-25-24(34)21-17-32(30-28-21)14-3-2-8-19-10-11-22(29-27-19)26-23(33)16-18-7-6-9-20(15-18)31-12-4-5-13-31;1-21-19(30)16-12-28(27-25-16)7-3-2-4-15-5-6-17(26-24-15)23-18(29)9-13-8-14(20)11-22-10-13;1-20-19(28)16-13-26(25-23-16)9-3-2-4-15-5-6-17(24-22-15)21-18(27)12-14-7-10-29-11-8-14;1-20-19(28)16-13-26(25-23-16)11-5-4-8-15-9-10-17(24-22-15)21-18(27)12-14-6-2-3-7-14/h6-7,9-11,13,15H,4-5,8,12,14,16H2,1-3H3,(H,29,37)(H,30,33,36);2,4,6-8,10-13,15,17H,3,5,9,14,16H2,1H3,(H,26,35)(H,28,31,34);3-4,6-8,10,13,17H,1-2,5,9,11-12,14-15H2,(H,28,36)(H,29,32,35);6-7,9-11,15,17H,2-5,8,12-14,16H2,1H3,(H,25,34)(H,26,29,33);5-6,8,10-12H,2-4,7,9H2,1H3,(H,21,30)(H,23,26,29);5-6,13-14H,2-4,7-12H2,1H3,(H,20,28)(H,21,24,27);9-10,13-14H,2-8,11-12H2,1H3,(H,20,28)(H,21,24,27) |
| InChIKey | GKYBFNNEPNNDJT-UHFFFAOYSA-N |
| XLogP | 16.38 |
| TPSA | 868.77 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 56 |
| Rotatable Bonds | 70 |
| Heavy Atoms | 232 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3260.44 |
| LogP ≤ 5 | 16.38 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 56 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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