4HZ
Summary
| Name: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide |
| Formula: | C16 H13 Cl F4 N6 O |
| Formal charge: | 0 |
| Formula weight: | 416.761 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[2-(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoranyl-pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(Nc1c(F)cnc(n1)c2cnc3c2cc(cn3)Cl)(C)C(NCC(F)(F)F)=O |
| InChI | InChI | 1.03 | InChI=1S/C16H13ClF4N6O/c1-7(15(28)25-6-16(19,20)21)26-14-11(18)5-24-13(27-14)10-4-23-12-9(10)2-8(17)3-22-12/h2-5,7H,6H2,1H3,(H,22,23)(H,25,28)(H,24,26,27)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | JWSTVRZOAIEUAO-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F |
| SMILES | CACTVS | 3.385 | C[CH](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F |
