BW8
Summary
Name: | 2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid |
Formula: | C22 H18 F2 N4 O5 S |
Formal charge: | 0 |
Formula weight: | 488.464 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | 2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C22H18F2N4O5S/c1-25-21(31)18-10-14(6-7-26-18)33-13-3-4-17(15(23)9-13)28-22(32)27-12-2-5-19(16(24)8-12)34-11-20(29)30/h2-10H,11H2,1H3,(H,25,31)(H,29,30)(H2,27,28,32) |
InChIKey | InChI | 1.03 | LUCVAGIVDZCQRA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(O)=O)c(F)c3)c(F)c2)ccn1 |
SMILES | CACTVS | 3.385 | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(O)=O)c(F)c3)c(F)c2)ccn1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CNC(=O)c1cc(ccn1)Oc2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)F)SCC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CNC(=O)c1cc(ccn1)Oc2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)F)SCC(=O)O |