WCF
Summary
| Name: | 4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide |
| Formula: | C27 H26 Cl F2 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 529.963 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(2~{S})-5-chloranyl-6-fluoranyl-2-phenyl-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-1-benzofuran-4-yl]-5-fluoranyl-6-(2-hydroxyethyloxy)-~{N}-methyl-pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H26ClF2N3O4/c1-31-25(35)17-14-33-26(36-11-10-34)24(30)22(17)21-16-13-27(20-8-5-9-32-20,15-6-3-2-4-7-15)37-19(16)12-18(29)23(21)28/h2-4,6-7,12,14,20,32,34H,5,8-11,13H2,1H3,(H,31,35)/t20-,27-/m0/s1 |
| InChIKey | InChI | 1.06 | HUVOYQMXUNTUAI-DCFHFQCYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1cnc(OCCO)c(F)c1c2c(Cl)c(F)cc3O[C@](Cc23)([C@@H]4CCCN4)c5ccccc5 |
| SMILES | CACTVS | 3.385 | CNC(=O)c1cnc(OCCO)c(F)c1c2c(Cl)c(F)cc3O[C](Cc23)([CH]4CCCN4)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1cnc(c(c1c2c3c(cc(c2Cl)F)O[C@@](C3)(c4ccccc4)[C@@H]5CCCN5)F)OCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)c1cnc(c(c1c2c3c(cc(c2Cl)F)OC(C3)(c4ccccc4)C5CCCN5)F)OCCO |
