E28
Summary
| Name: | 4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide |
| Formula: | C25 H22 F3 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 481.47 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 4-[4-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H-pyrrole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1c(ccc(c1)c2cnnc2c3cc(nc3)C(=O)NCc5cc4c(OCC4)cc5)CN |
| InChI | InChI | 1.03 | InChI=1S/C25H22F3N5O2/c26-25(27,28)20-8-15(2-3-17(20)10-29)19-13-32-33-23(19)18-9-21(30-12-18)24(34)31-11-14-1-4-22-16(7-14)5-6-35-22/h1-4,7-9,12-13,30H,5-6,10-11,29H2,(H,31,34)(H,32,33) |
| InChIKey | InChI | 1.03 | DLMAYQISDQVCSC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NCc1ccc(cc1C(F)(F)F)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5OCCc5c4 |
| SMILES | CACTVS | 3.370 | NCc1ccc(cc1C(F)(F)F)c2cn[nH]c2c3c[nH]c(c3)C(=O)NCc4ccc5OCCc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1CNC(=O)c3cc(c[nH]3)c4c(cn[nH]4)c5ccc(c(c5)C(F)(F)F)CN)CCO2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1CNC(=O)c3cc(c[nH]3)c4c(cn[nH]4)c5ccc(c(c5)C(F)(F)F)CN)CCO2 |
