A1CSJ
Summary
| Name: | 1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-({6-[(1S)-1-hydroxyethyl]-5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-1H-pyrazole-5-carboxamide |
| Formula: | C34 H39 F N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 658.722 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-({6-[(1S)-1-hydroxyethyl]-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]-6-[(1~{S})-1-oxidanylethyl]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(N3CCN(CC3C)C3COC3)c(n2)C(C)O)c1C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C34H39FN8O5/c1-20-17-41(25-18-48-19-25)12-13-42(20)28-9-11-30(40-31(28)21(2)44)39-27-16-38-43(32(27)33(36)45)24-7-4-22(5-8-24)15-37-34(46)26-14-23(35)6-10-29(26)47-3/h4-11,14,16,20-21,25,44H,12-13,15,17-19H2,1-3H3,(H2,36,45)(H,37,46)(H,39,40)/t20-,21-/m0/s1 |
| InChIKey | InChI | 1.06 | CLILBXPIVDSDDS-SFTDATJTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3ncc(Nc4ccc(N5CCN(C[C@@H]5C)C6COC6)c(n4)[C@H](C)O)c3C(N)=O |
| SMILES | CACTVS | 3.385 | COc1ccc(F)cc1C(=O)NCc2ccc(cc2)n3ncc(Nc4ccc(N5CCN(C[CH]5C)C6COC6)c(n4)[CH](C)O)c3C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1CN(CCN1c2ccc(nc2[C@H](C)O)Nc3cnn(c3C(=O)N)c4ccc(cc4)CNC(=O)c5cc(ccc5OC)F)C6COC6 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CN(CCN1c2ccc(nc2C(C)O)Nc3cnn(c3C(=O)N)c4ccc(cc4)CNC(=O)c5cc(ccc5OC)F)C6COC6 |
