1LT
Summary
| Name: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide |
| Synonyms: | Alpelisib |
| Formula: | C19 H22 F3 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 441.47 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-N1-[4-methyl-5-[2-[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl]pyridin-4-yl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1nc(c(s1)c2ccnc(c2)C(C)(C)C(F)(F)F)C)N3C(C(=O)N)CCC3 |
| InChI | InChI | 1.03 | InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | STUWGJZDJHPWGZ-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1c3ccnc(c3)C(C)(C)C(F)(F)F |
| SMILES | CACTVS | 3.370 | Cc1nc(NC(=O)N2CCC[CH]2C(N)=O)sc1c3ccnc(c3)C(C)(C)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c(sc(n1)NC(=O)N2CCC[C@H]2C(=O)N)c3ccnc(c3)C(C)(C)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c(sc(n1)NC(=O)N2CCCC2C(=O)N)c3ccnc(c3)C(C)(C)C(F)(F)F |
