VJK
Summary
| Name: | (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide |
| Synonyms: | Decernotinib Adelatinib; VX-509 |
| Formula: | C18 H19 F3 N6 O |
| Formal charge: | 0 |
| Formula weight: | 392.378 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-D-isovalinamide |
| OpenEye OEToolkits | 1.9.2 | (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(Nc1ccnc(n1)c2cnc3c2cccn3)(C)C(NCC(F)(F)F)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | ASUGUQWIHMTFJL-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@](C)(Nc1ccnc(n1)c2c[nH]c3ncccc23)C(=O)NCC(F)(F)F |
| SMILES | CACTVS | 3.385 | CC[C](C)(Nc1ccnc(n1)c2c[nH]c3ncccc23)C(=O)NCC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC[C@](C)(C(=O)NCC(F)(F)F)Nc1ccnc(n1)c2c[nH]c3c2cccn3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC(C)(C(=O)NCC(F)(F)F)Nc1ccnc(n1)c2c[nH]c3c2cccn3 |
