A1ET4
Summary
| Name: | ~{N}-[4-[(2~{S})-2-[2-[4-[(2~{Z})-2-[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]iminoethanoyl]piperazin-1-yl]ethyl]piperidin-1-yl]sulfonylphenyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide |
| Formula: | C29 H40 F3 N7 O7 S |
| Formal charge: | 0 |
| Formula weight: | 687.731 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[4-[(2~{S})-2-[2-[4-[(2~{Z})-2-[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]iminoethanoyl]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/C29H40F3N7O7S/c1-36-24(16-25(35-36)29(30,31)32)27(44)34-21-5-7-23(8-6-21)47(45,46)39-10-3-2-4-22(39)9-11-37-12-14-38(15-13-37)26(43)17-33-28(18-40,19-41)20-42/h5-8,16-17,22,40-42H,2-4,9-15,18-20H2,1H3,(H,34,44)/b33-17-/t22-/m0/s1 |
| InChIKey | InChI | 1.06 | QRXUEBSWINMVRW-DBJBZBJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[C@H]3CCN4CCN(CC4)C(=O)C=NC(CO)(CO)CO)C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCC[CH]3CCN4CCN(CC4)C(=O)C=NC(CO)(CO)CO)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)/C=N\C(CO)(CO)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3CCN4CCN(CC4)C(=O)C=NC(CO)(CO)CO |
