A1JW2
Summary
| Name: | ~{N}-[2-oxidanylidene-3-[1-[[4-[3-phenyl-5-[(2-propan-2-ylpyrazol-3-yl)methyl]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-1~{H}-benzimidazol-5-yl]propanamide |
| Formula: | C40 H43 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 653.815 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-oxidanylidene-3-[1-[[4-[3-phenyl-5-[(2-propan-2-ylpyrazol-3-yl)methyl]pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-1~{H}-benzimidazol-5-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H43N7O2/c1-4-38(48)43-32-14-15-36-37(24-32)46(40(49)44-36)33-17-20-45(21-18-33)26-28-10-12-31(13-11-28)39-35(30-8-6-5-7-9-30)23-29(25-41-39)22-34-16-19-42-47(34)27(2)3/h5-16,19,23-25,27,33H,4,17-18,20-22,26H2,1-3H3,(H,43,48)(H,44,49) |
| InChIKey | InChI | 1.06 | IMSGIKAIRLIYPR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(Cc6ccnn6C(C)C)cc5c7ccccc7)c2c1 |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(Cc6ccnn6C(C)C)cc5c7ccccc7)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc(cn5)Cc6ccnn6C(C)C)c7ccccc7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc(cn5)Cc6ccnn6C(C)C)c7ccccc7 |
