3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

C23H17FN2O4S — CID 167538184

IUPAC3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2cccc(F)n2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C23H17FN2O4S/c24-22-3-1-2-20(26-22)18-8-4-14(12-25)10-17(18)13-31(29,30)21-11-16(23(27)28)7-9-19(21)15-5-6-15/h1-4,7-11,15H,5-6,13H2,(H,27,28)
InChIKeyPXAYSXYXXNXZBC-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.31
Rot. Bonds6

About 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid

3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167538184) has the molecular formula C23H17FN2O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167538184
Molecular FormulaC23H17FN2O4S
Molecular Weight436.46 g/mol
Exact Mass436.09
IUPAC Name3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1ccc(-c2cccc(F)n2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C23H17FN2O4S/c24-22-3-1-2-20(26-22)18-8-4-14(12-25)10-17(18)13-31(29,30)21-11-16(23(27)28)7-9-19(21)15-5-6-15/h1-4,7-11,15H,5-6,13H2,(H,27,28)
InChIKeyPXAYSXYXXNXZBC-UHFFFAOYSA-N
XLogP4.31
TPSA108.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-{[3-Cyano-6-benzyl-4-(trifluoromethyl)-2-pyridylthio]methyl}benzoic acid
CID 1301883
3-[[5-Cyano-2-(6-fluoro-2-pyridinyl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271798
3-[5-Cyano-2-(6-fluoro-2-pyridinyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279874
4-Ethyl-3-[[2-(3-fluoro-2-pyridinyl)-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167534644
3-[[5-Cyano-2-(3-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167538185
4-Ethyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167543319
4-Ethyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167548242
3-[[5-Cyano-4-fluoro-2-(1,3-thiazol-4-yl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167586082
3-[(5-Cyano-4-fluoro-2-pyrrol-1-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167593517
4-Cyclopropyl-3-[[2-pyridin-2-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167601334
3-[(5-Cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
CID 167613315
4-Cyclopropyl-3-[[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167636046

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167538184) is 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is N#Cc1ccc(-c2cccc(F)n2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is PXAYSXYXXNXZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4S/c24-22-3-1-2-20(26-22)18-8-4-14(12-25)10-17(18)13-31(29,30)21-11-16(23(27)28)7-9-19(21)15-5-6-15/h1-4,7-11,15H,5-6,13H2,(H,27,28).
What are the key properties of 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 436.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-(6-fluoro-2-pyridinyl)phenyl]methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167538184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).