C84H68B2Br4F10N24O15S — CID 157297471
5-bromo-1-ethyl-4-(4-fluorophenyl)-2-nitroimidazole;5-bromo-4-(4-fluorophenyl)-2-nitro-1H-imidazole;4,5-dibromo-2-nitro-1H-imidazole;1-(2,2-difluoroethyl)-4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)imidazol-2-amine;6-[3-ethyl-5-(4-fluorophenyl)-2-nitroimidazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine;ethyl trifluoromethanesulfonate;(4-fluorophenyl)boronic acid;3-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine (PubChem CID 157297471) has the molecular formula C84H68B2Br4F10N24O15S and a molecular weight of 2216.91 g/mol. Its IUPAC name is 5-bromo-1-ethyl-4-(4-fluorophenyl)-2-nitroimidazole;5-bromo-4-(4-fluorophenyl)-2-nitro-1H-imidazole;4,5-dibromo-2-nitro-1H-imidazole;1-(2,2-difluoroethyl)-4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)imidazol-2-amine;6-[3-ethyl-5-(4-fluorophenyl)-2-nitroimidazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine;ethyl trifluoromethanesulfonate;(4-fluorophenyl)boronic acid;3-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine.
| Compound Name | 5-bromo-1-ethyl-4-(4-fluorophenyl)-2-nitroimidazole;5-bromo-4-(4-fluorophenyl)-2-nitro-1H-imidazole;4,5-dibromo-2-nitro-1H-imidazole;1-(2,2-difluoroethyl)-4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)imidazol-2-amine;6-[3-ethyl-5-(4-fluorophenyl)-2-nitroimidazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine;ethyl trifluoromethanesulfonate;(4-fluorophenyl)boronic acid;3-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine |
|---|---|
| PubChem CID | 157297471 |
| Molecular Formula | C84H68B2Br4F10N24O15S |
| Molecular Weight | 2216.91 g/mol |
| Exact Mass | 2212.18 |
| IUPAC Name | 5-bromo-1-ethyl-4-(4-fluorophenyl)-2-nitroimidazole;5-bromo-4-(4-fluorophenyl)-2-nitro-1H-imidazole;4,5-dibromo-2-nitro-1H-imidazole;1-(2,2-difluoroethyl)-4-(4-fluorophenyl)-5-(3-isocyanoimidazo[1,2-a]pyridin-6-yl)imidazol-2-amine;6-[3-ethyl-5-(4-fluorophenyl)-2-nitroimidazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine;ethyl trifluoromethanesulfonate;(4-fluorophenyl)boronic acid;3-isocyano-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine |
| SMILES | CCOS(=O)(=O)C(F)(F)F.CCn1c([N+](=O)[O-])nc(-c2ccc(F)cc2)c1Br.O=[N+]([O-])c1nc(-c2ccc(F)cc2)c(Br)[nH]1.O=[N+]([O-])c1nc(Br)c(Br)[nH]1.OB(O)c1ccc(F)cc1.[C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)cc4)nc(N)n3CC(F)F)cn12.[C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)cc4)nc([N+](=O)[O-])n3CC)cn12.[C-]#[N+]c1cnc2ccc(B3OC(C)(C)C(C)(C)O3)cn12 |
| InChI | InChI=1S/C19H13F3N6.C19H13FN6O2.C14H16BN3O2.C11H9BrFN3O2.C9H5BrFN3O2.C6H6BFO2.C3HBr2N3O2.C3H5F3O3S/c1-24-16-8-25-15-7-4-12(9-27(15)16)18-17(11-2-5-13(20)6-3-11)26-19(23)28(18)10-14(21)22;1-3-24-18(13-6-9-15-22-10-16(21-2)25(15)11-13)17(23-19(24)26(27)28)12-4-7-14(20)8-5-12;1-13(2)14(3,4)20-15(19-13)10-6-7-11-17-8-12(16-5)18(11)9-10;1-2-15-10(12)9(14-11(15)16(17)18)7-3-5-8(13)6-4-7;10-8-7(12-9(13-8)14(15)16)5-1-3-6(11)4-2-5;8-6-3-1-5(2-4-6)7(9)10;4-1-2(5)7-3(6-1)8(9)10;1-2-9-10(7,8)3(4,5)6/h2-9,14H,10H2,(H2,23,26);4-11H,3H2,1H3;6-9H,1-4H3;3-6H,2H2,1H3;1-4H,(H,12,13);1-4,9-10H;(H,6,7);2H2,1H3 |
| InChIKey | BBMWDIOPVOUNIY-UHFFFAOYSA-N |
| XLogP | 19.56 |
| TPSA | 476.67 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 140 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2216.91 |
| LogP ≤ 5 | 19.56 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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