5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one

C20H16F3NO3S — CID 123323276

IUPAC5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(CS(C)=O)ccc2Oc2ccc(F)cc2F)cc(F)c1=O
InChIInChI=1S/C20H16F3NO3S/c1-24-10-13(8-17(23)20(24)25)15-7-12(11-28(2)26)3-5-18(15)27-19-6-4-14(21)9-16(19)22/h3-10H,11H2,1-2H3
InChIKeyXFKNPZHIXFZNHG-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.14
Rot. Bonds5

About 5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one

5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one (PubChem CID 123323276) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one
PubChem CID123323276
Molecular FormulaC20H16F3NO3S
Molecular Weight407.41 g/mol
Exact Mass407.08
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(CS(C)=O)ccc2Oc2ccc(F)cc2F)cc(F)c1=O
InChIInChI=1S/C20H16F3NO3S/c1-24-10-13(8-17(23)20(24)25)15-7-12(11-28(2)26)3-5-18(15)27-19-6-4-14(21)9-16(19)22/h3-10H,11H2,1-2H3
InChIKeyXFKNPZHIXFZNHG-UHFFFAOYSA-N
XLogP4.14
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-3-fluoro-1-methyl-2-oxopyridine
CID 134495337
5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one
CID 118027859
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate
CID 162322586
1-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]pyrrole-2,5-dione
CID 158518306
5-[5-amino-2-(2,4-difluorophenoxy)phenyl]-3-(dimethylamino)-1-methylpyridin-2-one
CID 146524986
N-[4-(2,4-difluorophenoxy)-3-(5-methoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]methanesulfonamide
CID 118021474
N-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]ethenesulfonamide
CID 157238786
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-5-methyl-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 153179462
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]-N-methylethenesulfonamide
CID 146525014
N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide
CID 118027839
2-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]isoquinolin-1-one
CID 134311454
N-[4-(2,4-difluorophenoxy)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]-N-(oxetan-3-yl)methanesulfonamide
CID 118022113

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one (CID 123323276) is 5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one is Cn1cc(-c2cc(CS(C)=O)ccc2Oc2ccc(F)cc2F)cc(F)c1=O.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one?
The InChIKey is XFKNPZHIXFZNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c1-24-10-13(8-17(23)20(24)25)15-7-12(11-28(2)26)3-5-18(15)27-19-6-4-14(21)9-16(19)22/h3-10H,11H2,1-2H3.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one has a molecular weight of 407.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one is sourced from PubChem (CID 123323276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).