XCV
Summary
| Name: | N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide |
| Formula: | C21 H19 F3 N6 O |
| Formal charge: | 0 |
| Formula weight: | 428.41 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R})-1-(5-cyano-1~{H}-pyrazol-3-yl)ethyl]-3-methyl-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1~{H}-pyrrole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc(cc3)C(F)(F)F)CC4)C)=O)C)C#N |
| InChI | InChI | 1.03 | InChI=1S/C21H19F3N6O/c1-11-15(20(5-6-20)13-3-4-17(26-9-13)21(22,23)24)10-27-18(11)19(31)28-12(2)16-7-14(8-25)29-30-16/h3-4,7,9-10,12,27H,5-6H2,1-2H3,(H,28,31)(H,29,30)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | POQZTSJDTKESSW-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc([nH]n4)C#N |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4cc([nH]n4)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c[nH]c1C(=O)N[C@H](C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c[nH]c1C(=O)NC(C)c2cc([nH]n2)C#N)C3(CC3)c4ccc(nc4)C(F)(F)F |
