A1E3H
Summary
| Name: | ~{N}-[4-[(2~{S})-2-[2-[4-[2-(3-cyanophenyl)ethanoyl]piperazin-1-yl]ethyl]piperidin-1-yl]sulfonylphenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide |
| Formula: | C32 H36 F3 N7 O4 S |
| Formal charge: | 0 |
| Formula weight: | 671.733 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[(2~{S})-2-[2-[4-[2-(3-cyanophenyl)ethanoyl]piperazin-1-yl]ethyl]piperidin-1-yl]sulfonylphenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C32H36F3N7O4S/c1-39-28(21-29(38-39)32(33,34)35)31(44)37-25-8-10-27(11-9-25)47(45,46)42-13-3-2-7-26(42)12-14-40-15-17-41(18-16-40)30(43)20-23-5-4-6-24(19-23)22-36/h4-6,8-11,19,21,26H,2-3,7,12-18,20H2,1H3,(H,37,44)/t26-/m0/s1 |
| InChIKey | InChI | 1.06 | CLCNSLNFHBHTJG-SANMLTNESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[C@H]3CCN4CCN(CC4)C(=O)Cc5cccc(c5)C#N)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[CH]3CCN4CCN(CC4)C(=O)Cc5cccc(c5)C#N)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC[C@H]3CCN4CCN(CC4)C(=O)Cc5cccc(c5)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3CCN4CCN(CC4)C(=O)Cc5cccc(c5)C#N |
