C138H106BrCl2F11N34O9S4 — CID 161143895
N-[3-(3-bromo-1,2-oxazol-5-yl)-4-chlorophenyl]-1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine;N-[2-chloro-5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]phenyl]-2-fluoro-1,3-thiazole-5-carboxamide;1-(dithiolan-3-yl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone;N-[4-(2-fluoro-1,3-thiazol-5-yl)-3-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine;1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]pent-3-yn-2-one (PubChem CID 161143895) has the molecular formula C138H106BrCl2F11N34O9S4 and a molecular weight of 2872.65 g/mol. Its IUPAC name is N-[3-(3-bromo-1,2-oxazol-5-yl)-4-chlorophenyl]-1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine;N-[2-chloro-5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]phenyl]-2-fluoro-1,3-thiazole-5-carboxamide;1-(dithiolan-3-yl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone;N-[4-(2-fluoro-1,3-thiazol-5-yl)-3-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine;1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]pent-3-yn-2-one.
| Compound Name | N-[3-(3-bromo-1,2-oxazol-5-yl)-4-chlorophenyl]-1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine;N-[2-chloro-5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]phenyl]-2-fluoro-1,3-thiazole-5-carboxamide;1-(dithiolan-3-yl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone;N-[4-(2-fluoro-1,3-thiazol-5-yl)-3-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine;1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]pent-3-yn-2-one |
|---|---|
| PubChem CID | 161143895 |
| Molecular Formula | C138H106BrCl2F11N34O9S4 |
| Molecular Weight | 2872.65 g/mol |
| Exact Mass | 2868.61 |
| IUPAC Name | N-[3-(3-bromo-1,2-oxazol-5-yl)-4-chlorophenyl]-1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine;N-[2-chloro-5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]phenyl]-2-fluoro-1,3-thiazole-5-carboxamide;1-(dithiolan-3-yl)-2-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]ethanone;N-[4-(2-fluoro-1,3-thiazol-5-yl)-3-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-amine;1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]pent-3-yn-2-one |
| SMILES | CC#CC(=O)Cc1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C)[nH]5)c4)ccc3n2C)cc1C(F)(F)F.Cc1cnc(-c2cc(Oc3ccc4c(c3)nc(Nc3ccc(-c5cnc(F)s5)c(C(F)(F)F)c3)n4C)ccn2)[nH]1.Cc1cnc(-c2cc(Oc3ccc4c(c3)nc(Nc3ccc(CC(=O)C5CCSS5)c(C(F)(F)F)c3)n4C)ccn2)[nH]1.Cc1cnc(-c2cc(Oc3ccc4c(c3)nc(Nc3ccc(Cl)c(-c5cc(Br)no5)c3)n4C)ccn2)[nH]1.Cc1cnc(-c2cc(Oc3ccc4c(c3)nc(Nc3ccc(Cl)c(NC(=O)c5cnc(F)s5)c3)n4C)ccn2)[nH]1 |
| InChI | InChI=1S/C29H25F3N6O2S2.C29H23F3N6O2.C27H20ClFN8O2S.C27H19F4N7OS.C26H19BrClN7O2/c1-16-15-34-27(35-16)23-14-20(7-9-33-23)40-19-5-6-24-22(13-19)37-28(38(24)2)36-18-4-3-17(21(12-18)29(30,31)32)11-25(39)26-8-10-41-42-26;1-4-5-20(39)12-18-6-7-19(13-23(18)29(30,31)32)36-28-37-24-14-21(8-9-26(24)38(28)3)40-22-10-11-33-25(15-22)27-34-16-17(2)35-27;1-14-12-31-24(33-14)21-11-17(7-8-30-21)39-16-4-6-22-20(10-16)36-27(37(22)2)34-15-3-5-18(28)19(9-15)35-25(38)23-13-32-26(29)40-23;1-14-12-33-24(35-14)21-11-17(7-8-32-21)39-16-4-6-22-20(10-16)37-26(38(22)2)36-15-3-5-18(19(9-15)27(29,30)31)23-13-34-25(28)40-23;1-14-13-30-25(31-14)21-11-17(7-8-29-21)36-16-4-6-22-20(10-16)33-26(35(22)2)32-15-3-5-19(28)18(9-15)23-12-24(27)34-37-23/h3-7,9,12-15,26H,8,10-11H2,1-2H3,(H,34,35)(H,36,37);6-11,13-16H,12H2,1-3H3,(H,34,35)(H,36,37);3-13H,1-2H3,(H,31,33)(H,34,36)(H,35,38);3-13H,1-2H3,(H,33,35)(H,36,37);3-13H,1-2H3,(H,30,31)(H,32,33) |
| InChIKey | UNUJXHIJTAIDOP-UHFFFAOYSA-N |
| XLogP | 35.31 |
| TPSA | 518.30 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 199 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2872.65 |
| LogP ≤ 5 | 35.31 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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