KA8
Summary
| Name: | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
| Formula: | C21 H23 F N4 O |
| Formal charge: | 0 |
| Formula weight: | 366.432 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H23FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,12-13,24H2,(H,26,27)/t18-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | RGWNXQWTRNJRSW-UFYCRDLUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](F)CN3 |
| SMILES | CACTVS | 3.385 | NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](F)CN3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C[C@@H](CN)NC(=O)[C@@H]2C[C@@H](CN2)F)c3ccc(cc3)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(CN)NC(=O)C2CC(CN2)F)c3ccc(cc3)C#N |
