LB4
Summary
| Name: | 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide |
| Formula: | C27 H26 F N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 515.539 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-[(5-fluoro-4-methylpyridin-2-yl)amino]-4-[(2-methoxy-3-{[(pyridin-2-yl)methyl]carbamoyl}phenyl)amino]-N-methylpyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 6-[(5-fluoranyl-4-methyl-pyridin-2-yl)amino]-4-[[2-methoxy-3-(pyridin-2-ylmethylcarbamoyl)phenyl]amino]-~{N}-methyl-pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4c(Nc1ncc(C(NC)=O)c(c1)Nc2cccc(c2OC)C(NCc3ccccn3)=O)ncc(c4C)F |
| InChI | InChI | 1.03 | InChI=1S/C27H26FN7O3/c1-16-11-23(32-15-20(16)28)35-24-12-22(19(14-31-24)26(36)29-2)34-21-9-6-8-18(25(21)38-3)27(37)33-13-17-7-4-5-10-30-17/h4-12,14-15H,13H2,1-3H3,(H,29,36)(H,33,37)(H2,31,32,34,35) |
| InChIKey | InChI | 1.03 | OXIRLLVPYPWPEK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc3cccc(C(=O)NCc4ccccn4)c3OC |
| SMILES | CACTVS | 3.385 | CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc3cccc(C(=O)NCc4ccccn4)c3OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(ncc1F)Nc2cc(c(cn2)C(=O)NC)Nc3cccc(c3OC)C(=O)NCc4ccccn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(ncc1F)Nc2cc(c(cn2)C(=O)NC)Nc3cccc(c3OC)C(=O)NCc4ccccn4 |
