C175H191Br2ClF6N58O20S — CID 159788564
1-[4-[6-[[2-(3-bromophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-(5-bromo-3-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-(6-chloro-3-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[3-(3-methylsulfonylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[2-oxo-3-(3-pyridin-2-ylphenyl)propyl]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-[6-[4-(4-pentanoyltriazol-1-yl)butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 159788564) has the molecular formula C175H191Br2ClF6N58O20S and a molecular weight of 3768.15 g/mol. Its IUPAC name is 1-[4-[6-[[2-(3-bromophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-(5-bromo-3-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-(6-chloro-3-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[3-(3-methylsulfonylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[2-oxo-3-(3-pyridin-2-ylphenyl)propyl]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-[6-[4-(4-pentanoyltriazol-1-yl)butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
| Compound Name | 1-[4-[6-[[2-(3-bromophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-(5-bromo-3-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-(6-chloro-3-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[3-(3-methylsulfonylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[2-oxo-3-(3-pyridin-2-ylphenyl)propyl]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-[6-[4-(4-pentanoyltriazol-1-yl)butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide |
|---|---|
| PubChem CID | 159788564 |
| Molecular Formula | C175H191Br2ClF6N58O20S |
| Molecular Weight | 3768.15 g/mol |
| Exact Mass | 3763.34 |
| IUPAC Name | 1-[4-[6-[[2-(3-bromophenyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-(5-bromo-3-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-(6-chloro-3-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[3-(3-methylsulfonylphenyl)-2-oxopropyl]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[2-oxo-3-(3-pyridin-2-ylphenyl)propyl]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-methyl-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-[6-[4-(4-pentanoyltriazol-1-yl)butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-(pyridin-2-ylmethyl)-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide |
| SMILES | CCCCC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(CC(=O)Cc3cccc(-c4ccccn4)c3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(CC(=O)Cc3cccc(S(C)(=O)=O)c3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3ccc(Cl)nc3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(Br)c3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccnc3)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)NCc3ccccn3)nn2)nn1 |
| InChI | InChI=1S/C26H25F3N8O3.C26H27N7O2.C24H27F3N6O3.C22H26N6O4S.C20H22BrN7O2.C19H21BrN8O2.C19H21ClN8O2.C19H22N8O2/c27-26(28,29)40-21-9-5-6-18(14-21)15-24(38)32-23-11-10-19(33-35-23)7-2-4-13-37-17-22(34-36-37)25(39)31-16-20-8-1-3-12-30-20;1-27-26(35)25-18-33(32-31-25)14-5-3-9-21-11-12-22(30-29-21)17-23(34)16-19-7-6-8-20(15-19)24-10-2-4-13-28-24;1-2-3-10-21(34)20-16-33(32-30-20)13-5-4-8-18-11-12-22(31-29-18)28-23(35)15-17-7-6-9-19(14-17)36-24(25,26)27;1-23-22(30)21-15-28(27-26-21)11-4-3-7-17-9-10-18(25-24-17)14-19(29)12-16-6-5-8-20(13-16)33(2,31)32;1-22-20(30)17-13-28(27-25-17)10-3-2-7-16-8-9-18(26-24-16)23-19(29)12-14-5-4-6-15(21)11-14;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;1-21-19(30)15-12-28(27-25-15)9-3-2-4-14-6-8-17(26-24-14)23-18(29)10-13-5-7-16(20)22-11-13;1-20-19(29)16-13-27(26-24-16)10-3-2-6-15-7-8-17(25-23-15)22-18(28)11-14-5-4-9-21-12-14/h1,3,5-6,8-12,14,17H,2,4,7,13,15-16H2,(H,31,39)(H,32,35,38);2,4,6-8,10-13,15,18H,3,5,9,14,16-17H2,1H3,(H,27,35);6-7,9,11-12,14,16H,2-5,8,10,13,15H2,1H3,(H,28,31,35);5-6,8-10,13,15H,3-4,7,11-12,14H2,1-2H3,(H,23,30);4-6,8-9,11,13H,2-3,7,10,12H2,1H3,(H,22,30)(H,23,26,29);5-6,8,10-12H,2-4,7,9H2,1H3,(H,21,30)(H,23,26,29);5-8,11-12H,2-4,9-10H2,1H3,(H,21,30)(H,23,26,29);4-5,7-9,12-13H,2-3,6,10-11H2,1H3,(H,20,29)(H,22,25,28) |
| InChIKey | NIGOTBXKZDJPKT-UHFFFAOYSA-N |
| XLogP | 19.01 |
| TPSA | 998.48 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 65 |
| Rotatable Bonds | 83 |
| Heavy Atoms | 263 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3768.15 |
| LogP ≤ 5 | 19.01 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 65 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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