J9R
Summary
| Name: | 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide |
| Formula: | C20 H20 F3 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 419.4 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | PUIAIYDBFPDZPF-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2cc(nc3cc(CN4CCO[C@@H](C4)C(F)(F)F)ccc23)C(N)=O |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2cc(nc3cc(CN4CCO[CH](C4)C(F)(F)F)ccc23)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCO[C@@H](C4)C(F)(F)F)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)c2cc(nc3c2ccc(c3)CN4CCOC(C4)C(F)(F)F)C(=O)N |
