496
Summary
| Name: | 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| Formula: | C16 H17 F3 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 402.391 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 2-[2-[4-(hydroxymethyl)-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(cc1CO)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3 |
| InChI | InChI | 1.03 | InChI=1S/C16H17F3N4O3S/c17-16(18,19)13-8(7-24)5-23(22-13)6-11(25)21-15-12(14(20)26)9-3-1-2-4-10(9)27-15/h5,24H,1-4,6-7H2,(H2,20,26)(H,21,25) |
| InChIKey | InChI | 1.03 | ZGRBZBGNPZBNLW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=O)c1c(NC(=O)Cn2cc(CO)c(n2)C(F)(F)F)sc3CCCCc13 |
| SMILES | CACTVS | 3.370 | NC(=O)c1c(NC(=O)Cn2cc(CO)c(n2)C(F)(F)F)sc3CCCCc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1c(c(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)(F)F)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1c(c(nn1CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)C(F)(F)F)CO |
