8PW
Summary
| Name: | (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide |
| Formula: | C23 H25 F6 N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 569.517 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-1-[(1-methylcyclopropyl)carbonyl]-4-{[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide |
| OpenEye OEToolkits | 1.9.2 | (2S,4R)-N-[1-(iminomethyl)cyclopropyl]-1-(1-methylcyclopropyl)carbonyl-4-[2-(trifluoromethyl)-4-[2,2,2-tris(fluoranyl)ethoxy]phenyl]sulfonyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(OCC(F)(F)F)cc1C(F)(F)F)C4CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C3(C)CC3)C4 |
| InChI | InChI | 1.03 | InChI=1S/C23H25F6N3O5S/c1-20(4-5-20)19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)38(35,36)17-3-2-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h2-3,8,11,14,16,30H,4-7,9-10,12H2,1H3,(H,31,33)/b30-11+/t14-,16+/m1/s1 |
| InChIKey | InChI | 1.03 | BQFANXBGQBDGAL-FVTPRLSSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(CC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(CC3)C=N)[S](=O)(=O)c4ccc(OCC(F)(F)F)cc4C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC1(CC1)C(=O)N2C[CH](C[CH]2C(=O)NC3(CC3)C=N)[S](=O)(=O)c4ccc(OCC(F)(F)F)cc4C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C/C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)C)S(=O)(=O)c4ccc(cc4C(F)(F)F)OCC(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1(CC1)C(=O)N2CC(CC2C(=O)NC3(CC3)C=N)S(=O)(=O)c4ccc(cc4C(F)(F)F)OCC(F)(F)F |
