XC7
Summary
| Name: | 3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide |
| Formula: | C19 H19 F3 N6 O |
| Formal charge: | 0 |
| Formula weight: | 404.389 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 3-methyl-~{N}-[(1~{R})-1-(1~{H}-1,2,4-triazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1~{H}-pyrrole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1nc(C(F)(F)F)ccc1C2(CC2)c3cnc(c3C)C(=O)NC(c4ncnn4)C |
| InChI | InChI | 1.03 | InChI=1S/C19H19F3N6O/c1-10-13(8-24-15(10)17(29)27-11(2)16-25-9-26-28-16)18(5-6-18)12-3-4-14(23-7-12)19(20,21)22/h3-4,7-9,11,24H,5-6H2,1-2H3,(H,27,29)(H,25,26,28)/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | JUBPRXDFKLPILK-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4n[nH]cn4 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1[nH]cc(c1C)C2(CC2)c3ccc(nc3)C(F)(F)F)c4n[nH]cn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c[nH]c1C(=O)N[C@H](C)c2nc[nH]n2)C3(CC3)c4ccc(nc4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c[nH]c1C(=O)NC(C)c2nc[nH]n2)C3(CC3)c4ccc(nc4)C(F)(F)F |
