A1ILI
Summary
| Name: | 2-[[2-(1-methylpyrazol-4-yl)pyridin-4-yl]carbonylamino]-1-[(3~{R})-1-propanoylazepan-3-yl]-~{N}-prop-2-ynyl-benzimidazole-5-carboxamide |
| Formula: | C30 H32 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 552.627 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[2-(1-methylpyrazol-4-yl)pyridin-4-yl]carbonylamino]-1-[(3~{R})-1-propanoylazepan-3-yl]-~{N}-prop-2-ynyl-benzimidazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H32N8O3/c1-4-12-32-28(40)20-9-10-26-25(16-20)34-30(38(26)23-8-6-7-14-37(19-23)27(39)5-2)35-29(41)21-11-13-31-24(15-21)22-17-33-36(3)18-22/h1,9-11,13,15-18,23H,5-8,12,14,19H2,2-3H3,(H,32,40)(H,34,35,41) |
| InChIKey | InChI | 1.06 | YMKWVJVWWTXZDF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3ccnc(c3)c4cnn(C)c4)nc5cc(ccc25)C(=O)NCC#C |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3ccnc(c3)c4cnn(C)c4)nc5cc(ccc25)C(=O)NCC#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCC[C@H](C1)n2c3ccc(cc3nc2NC(=O)c4ccnc(c4)c5cnn(c5)C)C(=O)NCC#C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCCC(C1)n2c3ccc(cc3nc2NC(=O)c4ccnc(c4)c5cnn(c5)C)C(=O)NCC#C |
