A1JWV
Summary
| Name: | ~{N}-[3-[1-[[4-[5-[(3,5-dimethyl-1~{H}-pyrazol-4-yl)methyl]-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]prop-2-enamide |
| Formula: | C39 H39 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 637.773 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[1-[[4-[5-[(3,5-dimethyl-1~{H}-pyrazol-4-yl)methyl]-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C39H39N7O2/c1-4-37(47)41-31-14-15-35-36(22-31)46(39(48)42-35)32-16-18-45(19-17-32)24-27-10-12-30(13-11-27)38-34(29-8-6-5-7-9-29)21-28(23-40-38)20-33-25(2)43-44-26(33)3/h4-15,21-23,32H,1,16-20,24H2,2-3H3,(H,41,47)(H,42,48)(H,43,44) |
| InChIKey | InChI | 1.06 | ZQNOFMHIBSFTFY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH]nc(C)c1Cc2cnc(c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccc(NC(=O)C=C)cc56)cc3)c(c2)c7ccccc7 |
| SMILES | CACTVS | 3.385 | Cc1[nH]nc(C)c1Cc2cnc(c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccc(NC(=O)C=C)cc56)cc3)c(c2)c7ccccc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(n[nH]1)C)Cc2cc(c(nc2)c3ccc(cc3)CN4CCC(CC4)N5c6cc(ccc6NC5=O)NC(=O)C=C)c7ccccc7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(n[nH]1)C)Cc2cc(c(nc2)c3ccc(cc3)CN4CCC(CC4)N5c6cc(ccc6NC5=O)NC(=O)C=C)c7ccccc7 |
