WFX

4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid

Created:2023-05-12
Last modified:  2023-06-14

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count54
Aromatic Bond Count10
2D diagram of WFX
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Chemical Component Summary

Name4-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-5,6-dihydro-2H-pyran-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-bis(fluoranyl)-5,7-dihydro-4~{H}-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2~{H}-pyran-5-carboxylic acid
FormulaC20 H19 F2 N3 O5 S
Molecular Weight451.444
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C=1COCCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1
SMILESCACTVS3.385OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5
SMILESOpenEye OEToolkits2.0.7C1CC(Cc2c1c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)(F)F
Canonical SMILESCACTVS3.385 OC(=O)C1=C(CCOC1)C(=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5
Canonical SMILESOpenEye OEToolkits2.0.7 C1CC(Cc2c1c(c(s2)NC(=O)C3=C(COCC3)C(=O)O)c4nc(no4)C5CC5)(F)F
InChIInChI1.06 InChI=1S/C20H19F2N3O5S/c21-20(22)5-3-11-13(7-20)31-18(14(11)17-23-15(25-30-17)9-1-2-9)24-16(26)10-4-6-29-8-12(10)19(27)28/h9H,1-8H2,(H,24,26)(H,27,28)
InChIKeyInChI1.06 LVHQJWJYCWGAMI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 118158653