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

C24H20F2N2O6S — CID 59363844

IUPAC6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid
SMILESCC(Oc1ccc(F)cc1F)(C(=O)Nc1ccc(C(=O)O)cn1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C24H20F2N2O6S/c1-24(34-20-10-5-16(25)12-19(20)26,23(31)28-21-11-2-14(13-27-21)22(29)30)15-3-6-17(7-4-15)35(32,33)18-8-9-18/h2-7,10-13,18H,8-9H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyPCCHKCJSGYWNAA-UHFFFAOYSA-N
MW502.50 g/mol
LogP3.93
Rot. Bonds8

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

6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 59363844) has the molecular formula C24H20F2N2O6S and a molecular weight of 502.50 g/mol. Its IUPAC name is 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid
PubChem CID59363844
Molecular FormulaC24H20F2N2O6S
Molecular Weight502.50 g/mol
Exact Mass502.10
IUPAC Name6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid
SMILESCC(Oc1ccc(F)cc1F)(C(=O)Nc1ccc(C(=O)O)cn1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C24H20F2N2O6S/c1-24(34-20-10-5-16(25)12-19(20)26,23(31)28-21-11-2-14(13-27-21)22(29)30)15-3-6-17(7-4-15)35(32,33)18-8-9-18/h2-7,10-13,18H,8-9H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyPCCHKCJSGYWNAA-UHFFFAOYSA-N
XLogP3.93
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid (CID 59363844) is 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid is CC(Oc1ccc(F)cc1F)(C(=O)Nc1ccc(C(=O)O)cn1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is PCCHKCJSGYWNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O6S/c1-24(34-20-10-5-16(25)12-19(20)26,23(31)28-21-11-2-14(13-27-21)22(29)30)15-3-6-17(7-4-15)35(32,33)18-8-9-18/h2-7,10-13,18H,8-9H2,1H3,(H,29,30)(H,27,28,31).
What are the key properties of 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid?
6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 502.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)propanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 59363844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).