A1CSK
Summary
| Name: | 1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-1H-pyrazole-5-carboxamide |
| Formula: | C32 H35 F N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 614.67 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-1H-pyrazole-5-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 2-[4-[[(5-fluoranyl-2-methoxy-phenyl)carbonylamino]methyl]phenyl]-4-[[5-[(2~{S})-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]pyrazole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Fc1cc(c(OC)cc1)C(=O)NCc1ccc(cc1)n1ncc(Nc2ccc(cn2)N2CCN(CC2C)C2COC2)c1C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C32H35FN8O4/c1-20-17-39(25-18-45-19-25)11-12-40(20)24-8-10-29(35-15-24)38-27-16-37-41(30(27)31(34)42)23-6-3-21(4-7-23)14-36-32(43)26-13-22(33)5-9-28(26)44-2/h3-10,13,15-16,20,25H,11-12,14,17-19H2,1-2H3,(H2,34,42)(H,35,38)(H,36,43)/t20-/m0/s1 |
| InChIKey | InChI | 1.06 | FAXHQNYCJQXEDI-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3ncc(Nc4ccc(cn4)N5CCN(C[C@@H]5C)C6COC6)c3C(N)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3ncc(Nc4ccc(cn4)N5CCN(C[CH]5C)C6COC6)c3C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1CN(CCN1c2ccc(nc2)Nc3cnn(c3C(=O)N)c4ccc(cc4)CNC(=O)c5cc(ccc5OC)F)C6COC6 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CN(CCN1c2ccc(nc2)Nc3cnn(c3C(=O)N)c4ccc(cc4)CNC(=O)c5cc(ccc5OC)F)C6COC6 |
