A1CSI
Summary
| Name: | 1-{4-[(5-fluoro-2-methoxybenzamido)methyl]phenyl}-4-({6-[(1S)-1-methoxyethyl]-5-[4-(2-methoxyethyl)piperazin-1-yl]pyridin-2-yl}amino)-1H-pyrazole-5-carboxamide |
| Formula: | C34 H41 F N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 660.738 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-methoxyethyl]-5-[4-(2-methoxyethyl)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-[[6-[(1~{S})-1-methoxyethyl]-5-[4-(2-methoxyethyl)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(N3CCN(CCOC)CC3)c(n2)C(C)OC)c1C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C34H41FN8O5/c1-22(47-3)31-28(42-15-13-41(14-16-42)17-18-46-2)10-12-30(40-31)39-27-21-38-43(32(27)33(36)44)25-8-5-23(6-9-25)20-37-34(45)26-19-24(35)7-11-29(26)48-4/h5-12,19,21-22H,13-18,20H2,1-4H3,(H2,36,44)(H,37,45)(H,39,40)/t22-/m0/s1 |
| InChIKey | InChI | 1.06 | DJYDBUUONPEWRR-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCN1CCN(CC1)c2ccc(Nc3cnn(c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c3C(N)=O)nc2[C@H](C)OC |
| SMILES | CACTVS | 3.385 | COCCN1CCN(CC1)c2ccc(Nc3cnn(c4ccc(CNC(=O)c5cc(F)ccc5OC)cc4)c3C(N)=O)nc2[CH](C)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H](c1c(ccc(n1)Nc2cnn(c2C(=O)N)c3ccc(cc3)CNC(=O)c4cc(ccc4OC)F)N5CCN(CC5)CCOC)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(c1c(ccc(n1)Nc2cnn(c2C(=O)N)c3ccc(cc3)CNC(=O)c4cc(ccc4OC)F)N5CCN(CC5)CCOC)OC |
