C147H131Cl2F9N34O12 — CID 159945551
(E)-1-[2-chloro-5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]phenyl]-4-(dimethylamino)but-2-en-1-one;2-[[2-chloro-4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]phenyl]-hydroxymethyl]-N,N-dimethylprop-2-enamide;(E)-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;(E)-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]pent-3-en-2-one;1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylbut-3-en-2-one (PubChem CID 159945551) has the molecular formula C147H131Cl2F9N34O12 and a molecular weight of 2807.78 g/mol. Its IUPAC name is (E)-1-[2-chloro-5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]phenyl]-4-(dimethylamino)but-2-en-1-one;2-[[2-chloro-4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]phenyl]-hydroxymethyl]-N,N-dimethylprop-2-enamide;(E)-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;(E)-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]pent-3-en-2-one;1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylbut-3-en-2-one.
| Compound Name | (E)-1-[2-chloro-5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]phenyl]-4-(dimethylamino)but-2-en-1-one;2-[[2-chloro-4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]phenyl]-hydroxymethyl]-N,N-dimethylprop-2-enamide;(E)-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;(E)-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]pent-3-en-2-one;1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylbut-3-en-2-one |
|---|---|
| PubChem CID | 159945551 |
| Molecular Formula | C147H131Cl2F9N34O12 |
| Molecular Weight | 2807.78 g/mol |
| Exact Mass | 2804.99 |
| IUPAC Name | (E)-1-[2-chloro-5-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]phenyl]-4-(dimethylamino)but-2-en-1-one;2-[[2-chloro-4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]phenyl]-hydroxymethyl]-N,N-dimethylprop-2-enamide;(E)-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenoxy]pent-3-en-2-one;(E)-1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]pent-3-en-2-one;1-[4-[[1-methyl-5-[[2-(5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]benzimidazol-2-yl]amino]-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylbut-3-en-2-one |
| SMILES | C/C=C/C(=O)COc1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C)[nH]5)c4)ccc3n2C)cc1C(F)(F)F.C/C=C/C(=O)Cc1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C)[nH]5)c4)ccc3n2C)cc1C(F)(F)F.C=C(C(=O)Cc1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C)[nH]5)c4)ccc3n2C)cc1C(F)(F)F)n1cccn1.C=C(C(=O)N(C)C)C(O)c1ccc(Nc2nc3cc(Oc4ccnc(-c5ncc(C)[nH]5)c4)ccc3n2C)cc1Cl.Cc1cnc(-c2cc(Oc3ccc4c(c3)nc(Nc3ccc(Cl)c(C(=O)/C=C/CN(C)C)c3)n4C)ccn2)[nH]1 |
| InChI | InChI=1S/C31H25F3N8O2.C29H28ClN7O3.C29H28ClN7O2.C29H25F3N6O3.C29H25F3N6O2/c1-18-17-36-29(38-18)26-16-23(9-11-35-26)44-22-7-8-27-25(15-22)40-30(41(27)3)39-21-6-5-20(24(14-21)31(32,33)34)13-28(43)19(2)42-12-4-10-37-42;1-16-15-32-27(33-16)24-14-20(10-11-31-24)40-19-7-9-25-23(13-19)35-29(37(25)5)34-18-6-8-21(22(30)12-18)26(38)17(2)28(39)36(3)4;1-18-17-32-28(33-18)25-16-21(11-12-31-25)39-20-8-10-26-24(15-20)35-29(37(26)4)34-19-7-9-23(30)22(14-19)27(38)6-5-13-36(2)3;1-4-5-19(39)16-40-26-9-6-18(12-22(26)29(30,31)32)36-28-37-23-13-20(7-8-25(23)38(28)3)41-21-10-11-33-24(14-21)27-34-15-17(2)35-27;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/h4-12,14-17H,2,13H2,1,3H3,(H,36,38)(H,39,40);6-15,26,38H,2H2,1,3-5H3,(H,32,33)(H,34,35);5-12,14-17H,13H2,1-4H3,(H,32,33)(H,34,35);4-15H,16H2,1-3H3,(H,34,35)(H,36,37);4-11,13-16H,12H2,1-3H3,(H,34,35)(H,36,37)/b;;6-5+;2*5-4+ |
| InChIKey | OBKZXAGYXFJMGR-JELWOVHVSA-N |
| XLogP | 32.05 |
| TPSA | 542.36 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2807.78 |
| LogP ≤ 5 | 32.05 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|