KHT
Summary
| Name: | ~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide |
| Formula: | C25 H26 F3 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 513.515 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H26F3N7O2/c26-25(27,28)13-22(36)35-9-7-34(8-10-35)15-17-5-6-29-21(11-17)33-24-31-19-4-3-18(12-20(19)32-24)23(37)30-14-16-1-2-16/h1,3-6,11-12H,2,7-10,13-15H2,(H,30,37)(H2,29,31,32,33) |
| InChIKey | InChI | 1.03 | FPRFVGAHHDDSJS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)CC(=O)N1CCN(CC1)Cc2ccnc(Nc3[nH]c4ccc(cc4n3)C(=O)NCC5=CC5)c2 |
| SMILES | CACTVS | 3.385 | FC(F)(F)CC(=O)N1CCN(CC1)Cc2ccnc(Nc3[nH]c4ccc(cc4n3)C(=O)NCC5=CC5)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=O)NCC3=CC3)nc([nH]2)Nc4cc(ccn4)CN5CCN(CC5)C(=O)CC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1C(=O)NCC3=CC3)nc([nH]2)Nc4cc(ccn4)CN5CCN(CC5)C(=O)CC(F)(F)F |
