A1JW0
Summary
| Name: | ~{N}-[3-[1-[[4-[5-[(2-ethylpyrazol-3-yl)methyl]-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide |
| Formula: | C39 H41 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 639.789 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[1-[[4-[5-[(2-ethylpyrazol-3-yl)methyl]-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C39H41N7O2/c1-3-37(47)42-31-14-15-35-36(24-31)46(39(48)43-35)32-17-20-44(21-18-32)26-27-10-12-30(13-11-27)38-34(29-8-6-5-7-9-29)23-28(25-40-38)22-33-16-19-41-45(33)4-2/h5-16,19,23-25,32H,3-4,17-18,20-22,26H2,1-2H3,(H,42,47)(H,43,48) |
| InChIKey | InChI | 1.06 | ZTAMGSGRBQCISS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1nccc1Cc2cnc(c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccc(NC(=O)CC)cc56)cc3)c(c2)c7ccccc7 |
| SMILES | CACTVS | 3.385 | CCn1nccc1Cc2cnc(c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccc(NC(=O)CC)cc56)cc3)c(c2)c7ccccc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc(cn5)Cc6ccnn6CC)c7ccccc7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc(cn5)Cc6ccnn6CC)c7ccccc7 |
