C159H157F18N47O17 — CID 158298148
N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide;1-[4-[4-[3-(3-methylphenyl)propanoyl]triazol-1-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 158298148) has the molecular formula C159H157F18N47O17 and a molecular weight of 3340.28 g/mol. Its IUPAC name is N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide;1-[4-[4-[3-(3-methylphenyl)propanoyl]triazol-1-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.
| Compound Name | N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide;1-[4-[4-[3-(3-methylphenyl)propanoyl]triazol-1-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide |
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| PubChem CID | 158298148 |
| Molecular Formula | C159H157F18N47O17 |
| Molecular Weight | 3340.28 g/mol |
| Exact Mass | 3338.26 |
| IUPAC Name | N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide;1-[4-[4-[3-(3-methylphenyl)propanoyl]triazol-1-yl]butyl]-N-[(5-methyl-3-pyridinyl)methyl]triazole-4-carboxamide |
| SMILES | CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CCCCc3ccc(NC(=O)Cc4ccccn4)nn3)nn2)c1.CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CCCCc3ccc(NC(=O)Cc4cccnc4)nn3)nn2)c1.Cc1cccc(CCC(=O)c2cn(CCCCn3cc(C(=O)NCc4cncc(C)c4)nn3)nn2)c1.O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccc3)nn2)nn1.O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1.O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccncc3)nn2)nn1 |
| InChI | InChI=1S/C27H25F4N7O3.2C27H27F3N8O3.2C26H24F4N8O3.C26H30N8O2/c28-22-11-10-21(41-27(29,30)31)14-19(22)15-25(39)33-24-12-9-20(34-36-24)8-4-5-13-38-17-23(35-37-38)26(40)32-16-18-6-2-1-3-7-18;1-27(29,30)41-21-9-10-22(28)18(14-21)16-32-26(40)23-17-38(37-35-23)13-5-3-6-19-8-11-24(36-34-19)33-25(39)15-20-7-2-4-12-31-20;1-27(29,30)41-21-8-9-22(28)19(14-21)16-32-26(40)23-17-38(37-35-23)12-3-2-6-20-7-10-24(36-34-20)33-25(39)13-18-5-4-11-31-15-18;27-21-9-8-20(41-26(28,29)30)13-17(21)14-24(39)33-23-10-7-18(34-36-23)5-2-4-12-38-16-22(35-37-38)25(40)32-15-19-6-1-3-11-31-19;27-21-6-5-20(41-26(28,29)30)13-18(21)14-24(39)33-23-7-4-19(34-36-23)3-1-2-12-38-16-22(35-37-38)25(40)32-15-17-8-10-31-11-9-17;1-19-6-5-7-21(12-19)8-9-25(35)23-17-33(31-29-23)10-3-4-11-34-18-24(30-32-34)26(36)28-16-22-13-20(2)14-27-15-22/h1-3,6-7,9-12,14,17H,4-5,8,13,15-16H2,(H,32,40)(H,33,36,39);2,4,7-12,14,17H,3,5-6,13,15-16H2,1H3,(H,32,40)(H,33,36,39);4-5,7-11,14-15,17H,2-3,6,12-13,16H2,1H3,(H,32,40)(H,33,36,39);1,3,6-11,13,16H,2,4-5,12,14-15H2,(H,32,40)(H,33,36,39);4-11,13,16H,1-3,12,14-15H2,(H,32,40)(H,33,36,39);5-7,12-15,17-18H,3-4,8-11,16H2,1-2H3,(H,28,36) |
| InChIKey | GMDXWIOGQVIRNG-UHFFFAOYSA-N |
| XLogP | 22.07 |
| TPSA | 791.64 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 74 |
| Heavy Atoms | 241 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3340.28 |
| LogP ≤ 5 | 22.07 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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