XE7
Summary
| Name: | 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide |
| Formula: | C19 H19 F3 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 420.388 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 3-[(1~{R})-1-[[3-methyl-4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1~{H}-pyrrol-2-yl]carbonylamino]ethyl]-1~{H}-pyrazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(C(F)(F)F)ncc1Cc3cnc(C(NC(C)c2cc(nn2)C(N)=O)=O)c3C |
| InChI | InChI | 1.03 | InChI=1S/C19H19F3N6O2/c1-9-12(5-11-3-4-15(24-7-11)19(20,21)22)8-25-16(9)18(30)26-10(2)13-6-14(17(23)29)28-27-13/h3-4,6-8,10,25H,5H2,1-2H3,(H2,23,29)(H,26,30)(H,27,28)/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | YOVYZOJIMZERTC-SNVBAGLBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c3cc([nH]n3)C(N)=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1[nH]cc(Cc2ccc(nc2)C(F)(F)F)c1C)c3cc([nH]n3)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c[nH]c1C(=O)N[C@H](C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c[nH]c1C(=O)NC(C)c2cc([nH]n2)C(=O)N)Cc3ccc(nc3)C(F)(F)F |
