C113H133Br2Cl3F6N17O13P4+ — CID 162055706
2-bromo-4-cyclopropylaniline;1-bromo-4-nitrobenzene;5-chloro-N-(4-cyclopropyl-2-dimethylphosphorylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;4-cyclopropylaniline;1-cyclopropyl-2-[7-(4-cyclopropyl-2-dimethylphosphorylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;4-cyclopropyl-2-dimethylphosphorylaniline;1-cyclopropyl-4-nitrobenzene;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;dimethyl(oxo)phosphanium (PubChem CID 162055706) has the molecular formula C113H133Br2Cl3F6N17O13P4+ and a molecular weight of 2441.46 g/mol. Its IUPAC name is 2-bromo-4-cyclopropylaniline;1-bromo-4-nitrobenzene;5-chloro-N-(4-cyclopropyl-2-dimethylphosphorylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;4-cyclopropylaniline;1-cyclopropyl-2-[7-(4-cyclopropyl-2-dimethylphosphorylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;4-cyclopropyl-2-dimethylphosphorylaniline;1-cyclopropyl-4-nitrobenzene;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;dimethyl(oxo)phosphanium.
| Compound Name | 2-bromo-4-cyclopropylaniline;1-bromo-4-nitrobenzene;5-chloro-N-(4-cyclopropyl-2-dimethylphosphorylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;4-cyclopropylaniline;1-cyclopropyl-2-[7-(4-cyclopropyl-2-dimethylphosphorylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;4-cyclopropyl-2-dimethylphosphorylaniline;1-cyclopropyl-4-nitrobenzene;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;dimethyl(oxo)phosphanium |
|---|---|
| PubChem CID | 162055706 |
| Molecular Formula | C113H133Br2Cl3F6N17O13P4+ |
| Molecular Weight | 2441.46 g/mol |
| Exact Mass | 2436.66 |
| IUPAC Name | 2-bromo-4-cyclopropylaniline;1-bromo-4-nitrobenzene;5-chloro-N-(4-cyclopropyl-2-dimethylphosphorylphenyl)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine;cyclopropanecarboxamide;4-cyclopropylaniline;1-cyclopropyl-2-[7-(4-cyclopropyl-2-dimethylphosphorylanilino)-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;4-cyclopropyl-2-dimethylphosphorylaniline;1-cyclopropyl-4-nitrobenzene;5,7-dichloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine;dimethyl(oxo)phosphanium |
| SMILES | CP(C)(=O)c1cc(C2CC2)ccc1N.CP(C)(=O)c1cc(C2CC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1nc(C(F)F)n2C1CCCCO1.CP(C)(=O)c1cc(C2CC2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.C[P+](C)=O.FC(F)c1nc2c(Cl)cc(Cl)nc2n1C1CCCCO1.NC(=O)C1CC1.Nc1ccc(C2CC2)cc1.Nc1ccc(C2CC2)cc1Br.O=[N+]([O-])c1ccc(Br)cc1.O=[N+]([O-])c1ccc(C2CC2)cc1 |
| InChI | InChI=1S/C28H33F2N4O3P.C23H26ClF2N4O2P.C12H11Cl2F2N3O.C11H16NOP.C9H10BrN.C9H9NO2.C9H11N.C6H4BrNO2.C4H7NO.C2H6OP/c1-38(2,36)23-13-18(16-6-7-16)10-11-20(23)32-21-14-19(15-22(35)17-8-9-17)31-27-25(21)33-28(26(29)30)34(27)24-5-3-4-12-37-24;1-33(2,31)17-11-14(13-6-7-13)8-9-15(17)27-16-12-18(24)28-22-20(16)29-23(21(25)26)30(22)19-5-3-4-10-32-19;13-6-5-7(14)17-11-9(6)18-12(10(15)16)19(11)8-3-1-2-4-20-8;1-14(2,13)11-7-9(8-3-4-8)5-6-10(11)12;10-8-5-7(6-1-2-6)3-4-9(8)11;11-10(12)9-5-3-8(4-6-9)7-1-2-7;10-9-5-3-8(4-6-9)7-1-2-7;7-5-1-3-6(4-2-5)8(9)10;5-4(6)3-1-2-3;1-4(2)3/h10-11,13-14,16-17,24,26H,3-9,12,15H2,1-2H3,(H,31,32);8-9,11-13,19,21H,3-7,10H2,1-2H3,(H,27,28);5,8,10H,1-4H2;5-8H,3-4,12H2,1-2H3;3-6H,1-2,11H2;3-7H,1-2H2;3-7H,1-2,10H2;1-4H;3H,1-2H2,(H2,5,6);1-2H3/q;;;;;;;;;+1 |
| InChIKey | DJXBFMNFCIBYSO-UHFFFAOYSA-N |
| XLogP | 30.66 |
| TPSA | 436.66 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2441.46 |
| LogP ≤ 5 | 30.66 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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