I9H
Summary
| Name: | N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE |
| Formula: | C22 H21 Cl F2 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 490.89 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | N-[(4S)-2-[(E)-N-[3-[bis(fluoranyl)methoxy]phenyl]-N'-cyano-carbamimidoyl]-5-(4-chlorophenyl)-3,4-dihydropyrazol-4-yl]-N-ethyl-2-oxidanyl-ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H21ClF2N6O3/c1-2-30(19(33)12-32)18-11-31(29-20(18)14-6-8-15(23)9-7-14)22(27-13-26)28-16-4-3-5-17(10-16)34-21(24)25/h3-10,18,21,32H,2,11-12H2,1H3,(H,27,28)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | GZPIECMFJJLDAB-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN([C@H]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO |
| SMILES | CACTVS | 3.385 | CCN([CH]1CN(N=C1c2ccc(Cl)cc2)C(Nc3cccc(OC(F)F)c3)=NC#N)C(=O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCN([C@H]1CN(N=C1c2ccc(cc2)Cl)/C(=N/C#N)/Nc3cccc(c3)OC(F)F)C(=O)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCN(C1CN(N=C1c2ccc(cc2)Cl)C(=NC#N)Nc3cccc(c3)OC(F)F)C(=O)CO |
