NQZ
Summary
| Name: | 5-[[2-[(3~{S},5~{R})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-yl]-5-chloranyl-pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one |
| Formula: | C24 H31 Cl F2 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 508.992 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[[2-[(3~{S},5~{R})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-yl]-5-chloranyl-pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H31ClF2N6O2/c1-14-12-32(13-15(2)24(14,26)27)21-28-11-17(25)20(30-21)29-16-6-7-18-19(10-16)33(22(34)31(18)5)9-8-23(3,4)35/h6-7,10-11,14-15,35H,8-9,12-13H2,1-5H3,(H,28,29,30)/t14-,15+ |
| InChIKey | InChI | 1.03 | VFNPUAOAEFMXQI-GASCZTMLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(C[C@H](C)C1(F)F)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(C[CH](C)C1(F)F)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CN(C[C@@H](C1(F)F)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CC(C1(F)F)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl |
