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

C23H18F2N2O6S — CID 68777540

IUPAC6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)nc1
InChIInChI=1S/C23H18F2N2O6S/c24-15-4-9-19(18(25)11-15)33-21(22(28)27-20-10-3-14(12-26-20)23(29)30)13-1-5-16(6-2-13)34(31,32)17-7-8-17/h1-6,9-12,17,21H,7-8H2,(H,29,30)(H,26,27,28)
InChIKeyOAWSTKBFRCONGM-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.75
Rot. Bonds8

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

6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylic acid (PubChem CID 68777540) has the molecular formula C23H18F2N2O6S and a molecular weight of 488.47 g/mol. Its IUPAC name is 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylic acid
PubChem CID68777540
Molecular FormulaC23H18F2N2O6S
Molecular Weight488.47 g/mol
Exact Mass488.09
IUPAC Name6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)nc1
InChIInChI=1S/C23H18F2N2O6S/c24-15-4-9-19(18(25)11-15)33-21(22(28)27-20-10-3-14(12-26-20)23(29)30)13-1-5-16(6-2-13)34(31,32)17-7-8-17/h1-6,9-12,17,21H,7-8H2,(H,29,30)(H,26,27,28)
InChIKeyOAWSTKBFRCONGM-UHFFFAOYSA-N
XLogP3.75
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.75
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)acetyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylic acid (CID 68777540) is 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylic acid is O=C(O)c1ccc(NC(=O)C(Oc2ccc(F)cc2F)c2ccc(S(=O)(=O)C3CC3)cc2)nc1.
What is the InChIKey of 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylic acid?
The InChIKey is OAWSTKBFRCONGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O6S/c24-15-4-9-19(18(25)11-15)33-21(22(28)27-20-10-3-14(12-26-20)23(29)30)13-1-5-16(6-2-13)34(31,32)17-7-8-17/h1-6,9-12,17,21H,7-8H2,(H,29,30)(H,26,27,28).
What are the key properties of 6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylic acid?
6-[[2-(4-cyclopropylsulfonylphenyl)-2-(2,4-difluorophenoxy)acetyl]amino]pyridine-3-carboxylic acid has a molecular weight of 488.47 g/mol, XLogP of 3.75, 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)acetyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 68777540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).