4V7
Summary
| Name: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide |
| Formula: | C23 H27 F2 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 471.503 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide |
| OpenEye OEToolkits | 1.9.2 | N-[(1R,3S)-3-[[5-fluoranyl-2-[5-fluoranyl-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c2c(cc(F)c1)c(c(n2)CO)c3nc(c(F)cn3)NC4CCCC(C4)NC(N5CCCC5)=O |
| InChI | InChI | 1.03 | InChI=1S/C23H27F2N7O2/c24-13-8-16-19(18(12-33)30-20(16)26-10-13)22-27-11-17(25)21(31-22)28-14-4-3-5-15(9-14)29-23(34)32-6-1-2-7-32/h8,10-11,14-15,33H,1-7,9,12H2,(H,26,30)(H,29,34)(H,27,28,31)/t14-,15+/m0/s1 |
| InChIKey | InChI | 1.03 | GNSZLKHAOIWBEM-LSDHHAIUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCc1[nH]c2ncc(F)cc2c1c3ncc(F)c(N[C@H]4CCC[C@H](C4)NC(=O)N5CCCC5)n3 |
| SMILES | CACTVS | 3.385 | OCc1[nH]c2ncc(F)cc2c1c3ncc(F)c(N[CH]4CCC[CH](C4)NC(=O)N5CCCC5)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(cnc2c1c(c([nH]2)CO)c3ncc(c(n3)N[C@H]4CCC[C@H](C4)NC(=O)N5CCCC5)F)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(cnc2c1c(c([nH]2)CO)c3ncc(c(n3)NC4CCCC(C4)NC(=O)N5CCCC5)F)F |
