A1ILJ
Summary
| Name: | (~{N}~{E})-2-(1-methylpyrazol-4-yl)-~{N}-[3-[(3~{R})-1-propanoylazepan-3-yl]-1~{H}-benzimidazol-2-ylidene]pyridine-4-carboxamide |
| Formula: | C26 H29 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 471.554 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{N}~{E})-2-(1-methylpyrazol-4-yl)-~{N}-[3-[(3~{R})-1-propanoylazepan-3-yl]-1~{H}-benzimidazol-2-ylidene]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H29N7O2/c1-3-24(34)32-13-7-6-8-20(17-32)33-23-10-5-4-9-21(23)29-26(33)30-25(35)18-11-12-27-22(14-18)19-15-28-31(2)16-19/h4-5,9-12,14-16,20H,3,6-8,13,17H2,1-2H3,(H,29,30,35) |
| InChIKey | InChI | 1.06 | WNKCEBJEQFRXBN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCCC[C@H](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cnn(C)c5 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCCC[CH](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cnn(C)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCC[C@H](C1)N\2c3ccccc3N/C2=N\C(=O)c4ccnc(c4)c5cnn(c5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCCC(C1)N2c3ccccc3NC2=NC(=O)c4ccnc(c4)c5cnn(c5)C |
