6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid

C22H18F2N2O6S — CID 59363818

IUPAC6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid
SMILESCC(Oc1ccc(F)cc1F)(C(=O)Nc1ccc(C(=O)O)cn1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H18F2N2O6S/c1-22(32-18-9-6-15(23)11-17(18)24,14-4-7-16(8-5-14)33(2,30)31)21(29)26-19-10-3-13(12-25-19)20(27)28/h3-12H,1-2H3,(H,27,28)(H,25,26,29)
InChIKeyIXAXKBRQLYHOEN-UHFFFAOYSA-N
MW476.46 g/mol
LogP3.39
Rot. Bonds7

About 6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid

6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 59363818) has the molecular formula C22H18F2N2O6S and a molecular weight of 476.46 g/mol. Its IUPAC name is 6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid
PubChem CID59363818
Molecular FormulaC22H18F2N2O6S
Molecular Weight476.46 g/mol
Exact Mass476.09
IUPAC Name6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid
SMILESCC(Oc1ccc(F)cc1F)(C(=O)Nc1ccc(C(=O)O)cn1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H18F2N2O6S/c1-22(32-18-9-6-15(23)11-17(18)24,14-4-7-16(8-5-14)33(2,30)31)21(29)26-19-10-3-13(12-25-19)20(27)28/h3-12H,1-2H3,(H,27,28)(H,25,26,29)
InChIKeyIXAXKBRQLYHOEN-UHFFFAOYSA-N
XLogP3.39
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid (CID 59363818) is 6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid is CC(Oc1ccc(F)cc1F)(C(=O)Nc1ccc(C(=O)O)cn1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is IXAXKBRQLYHOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O6S/c1-22(32-18-9-6-15(23)11-17(18)24,14-4-7-16(8-5-14)33(2,30)31)21(29)26-19-10-3-13(12-25-19)20(27)28/h3-12H,1-2H3,(H,27,28)(H,25,26,29).
What are the key properties of 6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid?
6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 476.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,4-difluorophenoxy)-2-(4-methylsulfonylphenyl)propanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 59363818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).