IJS
Summary
| Name: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
| Formula: | C21 H19 F3 N6 O4 S |
| Formal charge: | 0 |
| Formula weight: | 508.474 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H19F3N6O4S/c1-3-6-29(2)9-17-26-16(10-35-17)20(31)8-14(25-11-20)19-27-18(28-34-19)13-5-4-12(21(22,23)24)7-15(13)30(32)33/h1,4-5,7,10,14,25,31H,6,8-9,11H2,2H3/t14-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | COBDFCAWUNRFOD-JLTOFOAXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(cc4[N](=O)=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(cc4[N](=O)=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4N(=O)=O)C(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4N(=O)=O)C(F)(F)F)O |
