5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile

C22H17FN2O3S — CID 67579691

IUPAC5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile
SMILESC=CCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1
InChIInChI=1S/C22H17FN2O3S/c1-3-8-28-21-11-19(29(2,26)27)10-20(16-4-6-18(23)7-5-16)22(21)17-9-15(12-24)13-25-14-17/h3-7,9-11,13-14H,1,8H2,2H3
InChIKeyXPKJWHNVGUURIE-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.39
Rot. Bonds6

About 5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile

5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile (PubChem CID 67579691) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile
PubChem CID67579691
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Name5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile
SMILESC=CCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1
InChIInChI=1S/C22H17FN2O3S/c1-3-8-28-21-11-19(29(2,26)27)10-20(16-4-6-18(23)7-5-16)22(21)17-9-15(12-24)13-25-14-17/h3-7,9-11,13-14H,1,8H2,2H3
InChIKeyXPKJWHNVGUURIE-UHFFFAOYSA-N
XLogP4.39
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile (CID 67579691) is 5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile is C=CCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile?
The InChIKey is XPKJWHNVGUURIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-3-8-28-21-11-19(29(2,26)27)10-20(16-4-6-18(23)7-5-16)22(21)17-9-15(12-24)13-25-14-17/h3-7,9-11,13-14H,1,8H2,2H3.
What are the key properties of 5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile?
5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile has a molecular weight of 408.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-4-methylsulfonyl-6-prop-2-enoxyphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 67579691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).