A1IEZ
Summary
| Name: | (7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
| Formula: | C22 H22 Cl F N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 444.886 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H22ClFN4O3/c1-30-9-7-12-10-26-22(29)17-18(12)28-19(13-6-8-25-11-15(13)24)20(17)27-16-5-3-4-14(23)21(16)31-2/h3-6,8,11-12,27-28H,7,9-10H2,1-2H3,(H,26,29)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | NWFNHJAIYLFGHU-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(Cl)c3OC)c4ccncc4F |
| SMILES | CACTVS | 3.385 | COCC[CH]1CNC(=O)c2c1[nH]c(c2Nc3cccc(Cl)c3OC)c4ccncc4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(c3OC)Cl)c4ccncc4F |
| SMILES | OpenEye OEToolkits | 2.0.7 | COCCC1CNC(=O)c2c1[nH]c(c2Nc3cccc(c3OC)Cl)c4ccncc4F |
