C98H114F3N19O13 — CID 158452801
N-[3-carbamoyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;[1-(3-hydroxypropyl)-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate;methane;3-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]benzamide (PubChem CID 158452801) has the molecular formula C98H114F3N19O13 and a molecular weight of 1823.10 g/mol. Its IUPAC name is N-[3-carbamoyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;[1-(3-hydroxypropyl)-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate;methane;3-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]benzamide.
| Compound Name | N-[3-carbamoyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;[1-(3-hydroxypropyl)-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate;methane;3-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]benzamide |
|---|---|
| PubChem CID | 158452801 |
| Molecular Formula | C98H114F3N19O13 |
| Molecular Weight | 1823.10 g/mol |
| Exact Mass | 1821.88 |
| IUPAC Name | N-[3-carbamoyl-1-(oxan-4-yl)pyrazol-4-yl]-2-(2-methyl-4-pyridinyl)-1,3-oxazole-4-carboxamide;1-(4-hydroxycyclohexyl)-N-(3-methylbutyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;[1-(3-hydroxypropyl)-2-[(3-methylbenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate;methane;3-methyl-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]benzamide |
| SMILES | C.C.CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1.Cc1cc(-c2nc(C(=O)Nc3cn(C4CCOCC4)nc3C(N)=O)co2)ccn1.Cc1cccc(C(=O)Nc2nc3cc(OC(=O)C(C)(C)C)ccc3n2CCCO)c1.Cc1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCOCC2)c1 |
| InChI | InChI=1S/C33H35F3N6O3.C23H27N3O4.C21H24N4O2.C19H20N6O4.2CH4/c1-19(2)15-16-37-31(44)21-8-14-28-27(18-21)38-32(42(28)22-9-11-23(43)12-10-22)39-30-25-17-20(7-13-26(25)40-41-30)24-5-3-4-6-29(24)45-33(34,35)36;1-15-7-5-8-16(13-15)20(28)25-22-24-18-14-17(30-21(29)23(2,3)4)9-10-19(18)26(22)11-6-12-27;1-16-5-4-6-17(15-16)20(26)23-21-22-18-7-2-3-8-19(18)25(21)10-9-24-11-13-27-14-12-24;1-11-8-12(2-5-21-11)19-23-15(10-29-19)18(27)22-14-9-25(24-16(14)17(20)26)13-3-6-28-7-4-13;;/h3-8,13-14,17-19,22-23,43H,9-12,15-16H2,1-2H3,(H,37,44)(H2,38,39,40,41);5,7-10,13-14,27H,6,11-12H2,1-4H3,(H,24,25,28);2-8,15H,9-14H2,1H3,(H,22,23,26);2,5,8-10,13H,3-4,6-7H2,1H3,(H2,20,26)(H,22,27);2*1H4 |
| InChIKey | HEEYUAGWXMTVLF-UHFFFAOYSA-N |
| XLogP | 17.55 |
| TPSA | 408.09 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 133 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1823.10 |
| LogP ≤ 5 | 17.55 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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