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

C25H25FN2O3S — CID 67580916

IUPAC5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCCCCCCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1
InChIInChI=1S/C25H25FN2O3S/c1-3-4-5-6-11-31-24-14-22(32(2,29)30)13-23(19-7-9-21(26)10-8-19)25(24)20-12-18(15-27)16-28-17-20/h7-10,12-14,16-17H,3-6,11H2,1-2H3
InChIKeyZABFNLQXDAIOSF-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.79
Rot. Bonds9

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

5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile (PubChem CID 67580916) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile
PubChem CID67580916
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC Name5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCCCCCCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1
InChIInChI=1S/C25H25FN2O3S/c1-3-4-5-6-11-31-24-14-22(32(2,29)30)13-23(19-7-9-21(26)10-8-19)25(24)20-12-18(15-27)16-28-17-20/h7-10,12-14,16-17H,3-6,11H2,1-2H3
InChIKeyZABFNLQXDAIOSF-UHFFFAOYSA-N
XLogP5.79
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile (CID 67580916) is 5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile is CCCCCCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The InChIKey is ZABFNLQXDAIOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-3-4-5-6-11-31-24-14-22(32(2,29)30)13-23(19-7-9-21(26)10-8-19)25(24)20-12-18(15-27)16-28-17-20/h7-10,12-14,16-17H,3-6,11H2,1-2H3.
What are the key properties of 5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile has a molecular weight of 452.55 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-6-hexoxy-4-methylsulfonylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 67580916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).