A1CSL
Summary
| Name: | 1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-[4-(piperidin-4-yl)anilino]-1H-pyrazole-5-carboxamide |
| Formula: | C30 H31 F N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 542.604 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-[4-(piperidin-4-yl)anilino]-1H-pyrazole-5-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 2-[4-[[(5-fluoranyl-2-methoxy-phenyl)carbonylamino]methyl]phenyl]-4-[(4-piperidin-4-ylphenyl)amino]pyrazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Fc1cc(c(OC)cc1)C(=O)NCc1ccc(cc1)n1ncc(Nc2ccc(cc2)C2CCNCC2)c1C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C30H31FN6O3/c1-40-27-11-6-22(31)16-25(27)30(39)34-17-19-2-9-24(10-3-19)37-28(29(32)38)26(18-35-37)36-23-7-4-20(5-8-23)21-12-14-33-15-13-21/h2-11,16,18,21,33,36H,12-15,17H2,1H3,(H2,32,38)(H,34,39) |
| InChIKey | InChI | 1.06 | GSODIQALPGHYNA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3ncc(Nc4ccc(cc4)C5CCNCC5)c3C(N)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3ncc(Nc4ccc(cc4)C5CCNCC5)c3C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COc1ccc(cc1C(=O)NCc2ccc(cc2)n3c(c(cn3)Nc4ccc(cc4)C5CCNCC5)C(=O)N)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COc1ccc(cc1C(=O)NCc2ccc(cc2)n3c(c(cn3)Nc4ccc(cc4)C5CCNCC5)C(=O)N)F |
