YB7
Summary
| Name: | ~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{H}-pyrrole-2-carboxamide |
| Formula: | C18 H18 F3 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 425.428 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{H}-pyrrole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H18F3N5O2S/c1-9-4-13(12-3-2-10(6-23-12)18(19,20)21)25-15(9)16(28)26-14(5-22)17-24-7-11(8-27)29-17/h2-4,6-7,14,25,27H,5,8,22H2,1H3,(H,26,28)/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | BILBXEUAJZPBIW-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc([nH]c1C(=O)N[C@@H](CN)c2sc(CO)cn2)c3ccc(cn3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1cc([nH]c1C(=O)N[CH](CN)c2sc(CO)cn2)c3ccc(cn3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc([nH]c1C(=O)N[C@@H](CN)c2ncc(s2)CO)c3ccc(cn3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc([nH]c1C(=O)NC(CN)c2ncc(s2)CO)c3ccc(cn3)C(F)(F)F |
