A1EB0
Summary
| Name: | ~{N}-(4-azanylcyclohexyl)-4-[[2,6-bis(fluoranyl)-3-[4-(methylcarbamoyl)phenyl]phenyl]carbonylamino]-1~{H}-pyrazole-3-carboxamide |
| Formula: | C25 H26 F2 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 496.509 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(4-azanylcyclohexyl)-4-[[2,6-bis(fluoranyl)-3-[4-(methylcarbamoyl)phenyl]phenyl]carbonylamino]-1~{H}-pyrazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H26F2N6O3/c1-29-23(34)14-4-2-13(3-5-14)17-10-11-18(26)20(21(17)27)24(35)32-19-12-30-33-22(19)25(36)31-16-8-6-15(28)7-9-16/h2-5,10-12,15-16H,6-9,28H2,1H3,(H,29,34)(H,30,33)(H,31,36)(H,32,35)/t15-,16+ |
| InChIKey | InChI | 1.06 | JNTLASUPDXDTTD-IYBDPMFKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1ccc(cc1)c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)N[C@@H]4CC[C@H](N)CC4)c2F |
| SMILES | CACTVS | 3.385 | CNC(=O)c1ccc(cc1)c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)N[CH]4CC[CH](N)CC4)c2F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1ccc(cc1)c2ccc(c(c2F)C(=O)Nc3c[nH]nc3C(=O)NC4CCC(CC4)N)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1ccc(cc1)c2ccc(c(c2F)C(=O)Nc3c[nH]nc3C(=O)NC4CCC(CC4)N)F |
