FRB
Summary
| Name: | 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZOL-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAMIDE |
| Synonyms: | SP2456 |
| Formula: | C25 H33 Cl2 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 534.481 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)ethanamide |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-carbamimidamido-2-cyclohexyl-N-[2-[4-[5-(2,3-dichlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl]-2-oxo-ethyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCC(=O)N3CCC(c1cc(nn1)c2cccc(Cl)c2Cl)CC3)C(NC(=[N@H])N)C4CCCCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3[nH]nc(c3)c4cccc(Cl)c4Cl |
| SMILES | CACTVS | 3.341 | NC(=N)N[CH](C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3[nH]nc(c3)c4cccc(Cl)c4Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(c(c1)Cl)Cl)c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)[C@@H](C4CCCCC4)NC(=N)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(c(c1)Cl)Cl)c2cc([nH]n2)C3CCN(CC3)C(=O)CNC(=O)C(C4CCCCC4)NC(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | SSSXBBASYYVGCI-HSZRJFAPSA-N |
