C161H177F14N55O20 — CID 157334419
1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[2-fluoro-4-[6-[3-[4-(oxan-4-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[2-oxo-3-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[2-oxo-4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 157334419) has the molecular formula C161H177F14N55O20 and a molecular weight of 3468.52 g/mol. Its IUPAC name is 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[2-fluoro-4-[6-[3-[4-(oxan-4-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[2-oxo-3-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[2-oxo-4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
| Compound Name | 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[2-fluoro-4-[6-[3-[4-(oxan-4-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[2-oxo-3-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[2-oxo-4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide |
|---|---|
| PubChem CID | 157334419 |
| Molecular Formula | C161H177F14N55O20 |
| Molecular Weight | 3468.52 g/mol |
| Exact Mass | 3466.43 |
| IUPAC Name | 1-[4-[6-[[2-(4-cyclobutyloxy-2-pyridinyl)acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;1-[2-fluoro-4-[6-[3-[4-(oxan-4-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[2-oxo-3-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]propyl]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[(2S)-2-fluoro-4-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[2-oxo-4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide |
| SMILES | CNC(=O)c1cn(CC(F)CCc2ccc(CC(=O)Cc3cc(C4CCOCC4)ccn3)nn2)nn1.CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)CN3CCN(c4ccccc4OC(F)(F)F)CC3=O)nn2)nn1.CNC(=O)c1cn(C[C@@H](F)CCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(CC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1 |
| InChI | InChI=1S/C27H25F4N7O3.C25H28F3N9O4.C25H30FN7O3.C23H25F3N8O3.C23H27FN8O3.2C19H21FN8O2/c1-32-26(40)25-16-38(37-36-25)15-19(28)5-6-20-7-8-21(35-34-20)13-23(39)14-22-11-18(9-10-33-22)17-3-2-4-24(12-17)41-27(29,30)31;1-29-24(40)18-14-37(34-32-18)11-5-4-6-17-9-10-21(33-31-17)30-22(38)15-36-13-12-35(16-23(36)39)19-7-2-3-8-20(19)41-25(26,27)28;1-27-25(35)24-16-33(32-31-24)15-19(26)2-3-20-4-5-21(30-29-20)13-23(34)14-22-12-18(6-9-28-22)17-7-10-36-11-8-17;1-27-22(36)19-13-34(33-31-19)12-14(24)2-3-15-4-5-20(32-30-15)29-21(35)9-16-8-17(6-7-28-16)37-18-10-23(25,26)11-18;1-25-23(34)20-14-32(31-29-20)13-15(24)5-6-16-7-8-21(30-28-16)27-22(33)12-17-11-19(9-10-26-17)35-18-3-2-4-18;2*1-21-19(30)16-12-28(27-25-16)11-13(20)5-6-14-7-8-17(26-24-14)23-18(29)10-15-4-2-3-9-22-15/h2-4,7-12,16,19H,5-6,13-15H2,1H3,(H,32,40);2-3,7-10,14H,4-6,11-13,15-16H2,1H3,(H,29,40)(H,30,33,38);4-6,9,12,16-17,19H,2-3,7-8,10-11,13-15H2,1H3,(H,27,35);4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35);7-11,14-15,18H,2-6,12-13H2,1H3,(H,25,34)(H,27,30,33);2*2-4,7-9,12-13H,5-6,10-11H2,1H3,(H,21,30)(H,23,26,29)/t19-;;;;;2*13-/m1....10/s1 |
| InChIKey | BFRARUVQEBWIFK-HOFBYHKQSA-N |
| XLogP | 13.40 |
| TPSA | 925.81 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 62 |
| Rotatable Bonds | 74 |
| Heavy Atoms | 250 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3468.52 |
| LogP ≤ 5 | 13.40 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 62 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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