BW8

2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid

Created:2017-10-20
Last modified:  2018-02-21

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count0
Bond Count54
Aromatic Bond Count18
2D diagram of BW8

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Chemical Component Summary

Name2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid
Systematic Name (OpenEye OEToolkits)2-[2-fluoranyl-4-[[2-fluoranyl-4-[2-(methylcarbamoyl)pyridin-4-yl]oxy-phenyl]carbamoylamino]phenyl]sulfanylethanoic acid
FormulaC22 H18 F2 N4 O5 S
Molecular Weight488.464
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(O)=O)c(F)c3)c(F)c2)ccn1
SMILESOpenEye OEToolkits2.0.6CNC(=O)c1cc(ccn1)Oc2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)F)SCC(=O)O
Canonical SMILESCACTVS3.385 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(SCC(O)=O)c(F)c3)c(F)c2)ccn1
Canonical SMILESOpenEye OEToolkits2.0.6 CNC(=O)c1cc(ccn1)Oc2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)F)SCC(=O)O
InChIInChI1.03 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)
InChIKeyInChI1.03 LUCVAGIVDZCQRA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 132275098
ChEMBL CHEMBL4206212