C163H136Cl2F15N39O13 — CID 157141979
4-[[2-[3-(but-2-ynoylamino)-4-chloroanilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide;2-chloro-N-[5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]propanamide;1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-3-en-2-one;N-[[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;N-[5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide;3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 157141979) has the molecular formula C163H136Cl2F15N39O13 and a molecular weight of 3205.02 g/mol. Its IUPAC name is 4-[[2-[3-(but-2-ynoylamino)-4-chloroanilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide;2-chloro-N-[5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]propanamide;1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-3-en-2-one;N-[[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;N-[5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide;3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one.
| Compound Name | 4-[[2-[3-(but-2-ynoylamino)-4-chloroanilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide;2-chloro-N-[5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]propanamide;1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-3-en-2-one;N-[[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;N-[5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide;3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one |
|---|---|
| PubChem CID | 157141979 |
| Molecular Formula | C163H136Cl2F15N39O13 |
| Molecular Weight | 3205.02 g/mol |
| Exact Mass | 3202.03 |
| IUPAC Name | 4-[[2-[3-(but-2-ynoylamino)-4-chloroanilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide;2-chloro-N-[5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]propanamide;1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-3-en-2-one;N-[[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;N-[5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide;3-methyl-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]but-2-en-1-one |
| SMILES | C=CC(=O)Cc1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C)[nH]5)c4)ccc3n2C)cc1C(F)(F)F.C=CC(=O)NCc1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C)[nH]5)c4)ccc3n2C)cc1C(F)(F)F.C=CC(=O)Nc1cc(Nc2nc3cc(Oc4ccnc(-c5ncc(C)[nH]5)c4)ccc3n2C)ccc1C(F)(F)F.CC#CC(=O)Nc1cc(Nc2nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3[nH]2)ccc1Cl.CC(C)=CC(=O)c1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C)[nH]5)c4)ccc3n2C)cc1C(F)(F)F.Cc1cnc(-c2cc(Oc3ccc4c(c3)nc(Nc3ccc(C(F)(F)F)c(NC(=O)C(C)Cl)c3)n4C)ccn2)[nH]1 |
| InChI | InChI=1S/C29H25F3N6O2.C28H24F3N7O2.C28H23F3N6O2.C27H23ClF3N7O2.C27H22F3N7O2.C24H19ClN6O3/c1-16(2)11-26(39)21-7-5-18(12-22(21)29(30,31)32)36-28-37-23-13-19(6-8-25(23)38(28)4)40-20-9-10-33-24(14-20)27-34-15-17(3)35-27;1-4-25(39)33-15-17-5-6-18(11-21(17)28(29,30)31)36-27-37-22-12-19(7-8-24(22)38(27)3)40-20-9-10-32-23(13-20)26-34-14-16(2)35-26;1-4-19(38)11-17-5-6-18(12-22(17)28(29,30)31)35-27-36-23-13-20(7-8-25(23)37(27)3)39-21-9-10-32-24(14-21)26-33-15-16(2)34-26;1-14-13-33-24(34-14)22-12-18(8-9-32-22)40-17-5-7-23-21(11-17)37-26(38(23)3)35-16-4-6-19(27(29,30)31)20(10-16)36-25(39)15(2)28;1-4-24(38)35-20-11-16(5-7-19(20)27(28,29)30)34-26-36-21-12-17(6-8-23(21)37(26)3)39-18-9-10-31-22(13-18)25-32-14-15(2)33-25;1-3-4-22(32)29-19-11-14(5-7-17(19)25)28-24-30-18-8-6-15(12-20(18)31-24)34-16-9-10-27-21(13-16)23(33)26-2/h5-15H,1-4H3,(H,34,35)(H,36,37);4-14H,1,15H2,2-3H3,(H,33,39)(H,34,35)(H,36,37);4-10,12-15H,1,11H2,2-3H3,(H,33,34)(H,35,36);4-13,15H,1-3H3,(H,33,34)(H,35,37)(H,36,39);4-14H,1H2,2-3H3,(H,32,33)(H,34,36)(H,35,38);5-13H,1-2H3,(H,26,33)(H,29,32)(H2,28,30,31) |
| InChIKey | AKHGGJKLALTDDY-UHFFFAOYSA-N |
| XLogP | 37.52 |
| TPSA | 645.72 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 232 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3205.02 |
| LogP ≤ 5 | 37.52 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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