5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile

C21H17FN2O3S — CID 67580168

IUPAC5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1
InChIInChI=1S/C21H17FN2O3S/c1-3-27-20-10-18(28(2,25)26)9-19(15-4-6-17(22)7-5-15)21(20)16-8-14(11-23)12-24-13-16/h4-10,12-13H,3H2,1-2H3
InChIKeyVNZJOKOEJNHGKF-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.23
Rot. Bonds5

About 5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile

5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile (PubChem CID 67580168) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
PubChem CID67580168
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1
InChIInChI=1S/C21H17FN2O3S/c1-3-27-20-10-18(28(2,25)26)9-19(15-4-6-17(22)7-5-15)21(20)16-8-14(11-23)12-24-13-16/h4-10,12-13H,3H2,1-2H3
InChIKeyVNZJOKOEJNHGKF-UHFFFAOYSA-N
XLogP4.23
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile (CID 67580168) is 5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile is CCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1.
What is the InChIKey of 5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The InChIKey is VNZJOKOEJNHGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-3-27-20-10-18(28(2,25)26)9-19(15-4-6-17(22)7-5-15)21(20)16-8-14(11-23)12-24-13-16/h4-10,12-13H,3H2,1-2H3.
What are the key properties of 5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile has a molecular weight of 396.44 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 67580168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).