96Q
(~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
| Created: | 2017-04-26 |
| Last modified: | 2018-02-14 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 74 |
| Chiral Atom Count | 0 |
| Bond Count | 79 |
| Aromatic Bond Count | 28 |
Chemical Component Summary | |
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| Name | (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide |
| Systematic Name (OpenEye OEToolkits) | (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide |
| Formula | C35 H29 F3 N4 O3 |
| Molecular Weight | 610.625 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | Nc1ccc(C=CC(=O)NCc2oc3c(c2)cc(cc3c4ccc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2cc3cc(oc3c(c2)c4ccc(cc4)F)CNC(=O)C=Cc5ccc(nc5)N)C(=O)N6CCC(CC6)(F)F |
| Canonical SMILES | CACTVS | 3.385 | Nc1ccc(/C=C/C(=O)NCc2oc3c(c2)cc(cc3c4ccc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2cc3cc(oc3c(c2)c4ccc(cc4)F)CNC(=O)/C=C/c5ccc(nc5)N)C(=O)N6CCC(CC6)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C35H29F3N4O3/c36-28-9-7-24(8-10-28)30-19-26(23-3-5-25(6-4-23)34(44)42-15-13-35(37,38)14-16-42)17-27-18-29(45-33(27)30)21-41-32(43)12-2-22-1-11-31(39)40-20-22/h1-12,17-20H,13-16,21H2,(H2,39,40)(H,41,43)/b12-2+ |
| InChIKey | InChI | 1.03 | MRFOPLWJZULAQD-SWGQDTFXSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 117779453 |
| ChEMBL | CHEMBL4297467 |
