C168H192F22N50O22 — CID 158024509
1-[4-(6-acetamidopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-[6-[4-[[2-hydrazinylidene-6-(hydroxymethyl)-3-oxooctylidene]amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-[(2-hydrazinylidene-6-methoxy-3-oxohexylidene)amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-[(2-hydrazinylidene-3-oxoheptylidene)amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-[(2-hydrazinylidene-3-oxohept-6-ynylidene)amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-methyl-1-[4-[6-[[2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 158024509) has the molecular formula C168H192F22N50O22 and a molecular weight of 3681.67 g/mol. Its IUPAC name is 1-[4-(6-acetamidopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-[6-[4-[[2-hydrazinylidene-6-(hydroxymethyl)-3-oxooctylidene]amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-[(2-hydrazinylidene-6-methoxy-3-oxohexylidene)amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-[(2-hydrazinylidene-3-oxoheptylidene)amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-[(2-hydrazinylidene-3-oxohept-6-ynylidene)amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-methyl-1-[4-[6-[[2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
| Compound Name | 1-[4-(6-acetamidopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-[6-[4-[[2-hydrazinylidene-6-(hydroxymethyl)-3-oxooctylidene]amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-[(2-hydrazinylidene-6-methoxy-3-oxohexylidene)amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-[(2-hydrazinylidene-3-oxoheptylidene)amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-[(2-hydrazinylidene-3-oxohept-6-ynylidene)amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-methyl-1-[4-[6-[[2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide |
|---|---|
| PubChem CID | 158024509 |
| Molecular Formula | C168H192F22N50O22 |
| Molecular Weight | 3681.67 g/mol |
| Exact Mass | 3679.51 |
| IUPAC Name | 1-[4-(6-acetamidopyridazin-3-yl)-2-fluorobutyl]-N-[[4-(1,1-difluoroethyl)-2-pyridinyl]methyl]triazole-4-carboxamide;1-[(2R)-2-fluoro-4-[6-[[2-[1-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-[6-[4-[[2-hydrazinylidene-6-(hydroxymethyl)-3-oxooctylidene]amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-[(2-hydrazinylidene-6-methoxy-3-oxohexylidene)amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-[(2-hydrazinylidene-3-oxoheptylidene)amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-[6-[4-[(2-hydrazinylidene-3-oxohept-6-ynylidene)amino]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide;N-methyl-1-[4-[6-[[2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide |
| SMILES | C#CCCC(=O)C(/C=N/CCCCc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1)=NN.CC(=O)Nc1ccc(CCC(F)Cn2cc(C(=O)NCc3cc(C(C)(F)F)ccn3)nn2)nn1.CCC(CO)CCC(=O)C(/C=N/CCCCc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1)=NN.CCCCC(=O)C(/C=N/CCCCc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1)=NN.CNC(=O)c1cn(CCCCc2ccc(NC(=O)CN3CCN(c4ccc(OC(F)(F)F)cc4)CC3)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cn(-c4cccc(OC(F)(F)F)c4)cn3)nn2)nn1.COCCCC(=O)C(/C=N/CCCCc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1)=NN |
| InChI | InChI=1S/C26H33F3N6O4.C25H30F3N9O3.C24H23F4N9O3.C24H29F3N6O4.C24H29F3N6O3.C24H25F3N6O3.C21H23F3N8O2/c1-2-18(17-36)9-11-23(37)22(33-30)16-31-13-4-3-7-20-10-12-24(35-34-20)32-25(38)15-19-6-5-8-21(14-19)39-26(27,28)29;1-29-24(39)21-16-37(34-32-21)11-3-2-4-18-5-10-22(33-31-18)30-23(38)17-35-12-14-36(15-13-35)19-6-8-20(9-7-19)40-25(26,27)28;1-29-23(39)20-13-37(35-33-20)11-15(25)5-6-16-7-8-21(34-32-16)31-22(38)9-17-12-36(14-30-17)18-3-2-4-19(10-18)40-24(26,27)28;1-36-13-5-9-21(34)20(31-28)16-29-12-3-2-7-18-10-11-22(33-32-18)30-23(35)15-17-6-4-8-19(14-17)37-24(25,26)27;2*1-2-3-10-21(34)20(31-28)16-29-13-5-4-8-18-11-12-22(33-32-18)30-23(35)15-17-7-6-9-19(14-17)36-24(25,26)27;1-13(33)27-19-6-5-16(28-30-19)4-3-15(22)11-32-12-18(29-31-32)20(34)26-10-17-9-14(7-8-25-17)21(2,23)24/h5-6,8,10,12,14,16,18,36H,2-4,7,9,11,13,15,17,30H2,1H3,(H,32,35,38);5-10,16H,2-4,11-15,17H2,1H3,(H,29,39)(H,30,33,38);2-4,7-8,10,12-15H,5-6,9,11H2,1H3,(H,29,39)(H,31,34,38);4,6,8,10-11,14,16H,2-3,5,7,9,12-13,15,28H2,1H3,(H,30,33,35);6-7,9,11-12,14,16H,2-5,8,10,13,15,28H2,1H3,(H,30,33,35);1,6-7,9,11-12,14,16H,3-5,8,10,13,15,28H2,(H,30,33,35);5-9,12,15H,3-4,10-11H2,1-2H3,(H,26,34)(H,27,30,33)/b31-16+,33-22?;;;3*29-16+,31-20?;/t;;15-;;;;/m..1..../s1 |
| InChIKey | YQSPZTBSWVFMCI-ROXRYVOJSA-N |
| XLogP | 21.37 |
| TPSA | 956.86 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 62 |
| Rotatable Bonds | 90 |
| Heavy Atoms | 262 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3681.67 |
| LogP ≤ 5 | 21.37 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 62 |
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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