HFN

6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one

Created: 2014-05-15
Last modified:  2014-11-26

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count51
Aromatic Bond Count17
2D diagram of HFN
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Chemical Component Summary

Name6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
Systematic Name (OpenEye OEToolkits)6-[1-[2,2-bis(fluoranyl)-3-oxidanyl-propyl]-5-(4-fluorophenyl)-3-methyl-pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
FormulaC21 H18 F3 N3 O3
Molecular Weight417.381
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc1ccc(cc1)c4n(nc(c4c3ccc2OCC(=O)Nc2c3)C)CC(F)(F)CO
SMILESCACTVS3.385Cc1nn(CC(F)(F)CO)c(c2ccc(F)cc2)c1c3ccc4OCC(=O)Nc4c3
SMILESOpenEye OEToolkits1.9.2Cc1c(c(n(n1)CC(CO)(F)F)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4
Canonical SMILESCACTVS3.385 Cc1nn(CC(F)(F)CO)c(c2ccc(F)cc2)c1c3ccc4OCC(=O)Nc4c3
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1c(c(n(n1)CC(CO)(F)F)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4
InChIInChI1.03 InChI=1S/C21H18F3N3O3/c1-12-19(14-4-7-17-16(8-14)25-18(29)9-30-17)20(13-2-5-15(22)6-3-13)27(26-12)10-21(23,24)11-28/h2-8,28H,9-11H2,1H3,(H,25,29)
InChIKeyInChI1.03 YPCPZZOTKIPGMW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3337829
PubChem 59281403
ChEMBL CHEMBL3337829