O25
Summary
| Name: | 2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| Formula: | C18 H22 F3 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 429.46 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| OpenEye OEToolkits | 1.7.0 | 2-[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1nn(cc1CNCC)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F |
| SMILES | CACTVS | 3.370 | CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C18H22F3N5O2S/c1-2-23-7-10-8-26(25-15(10)18(19,20)21)9-13(27)24-17-14(16(22)28)11-5-3-4-6-12(11)29-17/h8,23H,2-7,9H2,1H3,(H2,22,28)(H,24,27) |
| InChIKey | InChI | 1.03 | MEANENDBNRVQSP-UHFFFAOYSA-N |
