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

C24H21FN2O3S — CID 67580386

IUPAC5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCC(C)=CCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1
InChIInChI=1S/C24H21FN2O3S/c1-16(2)8-9-30-23-12-21(31(3,28)29)11-22(18-4-6-20(25)7-5-18)24(23)19-10-17(13-26)14-27-15-19/h4-8,10-12,14-15H,9H2,1-3H3
InChIKeyDSDFNHUDDUPFRR-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.17
Rot. Bonds6

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

5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile (PubChem CID 67580386) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
PubChem CID67580386
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCC(C)=CCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1
InChIInChI=1S/C24H21FN2O3S/c1-16(2)8-9-30-23-12-21(31(3,28)29)11-22(18-4-6-20(25)7-5-18)24(23)19-10-17(13-26)14-27-15-19/h4-8,10-12,14-15H,9H2,1-3H3
InChIKeyDSDFNHUDDUPFRR-UHFFFAOYSA-N
XLogP5.17
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile (CID 67580386) is 5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile is CC(C)=CCOc1cc(S(C)(=O)=O)cc(-c2ccc(F)cc2)c1-c1cncc(C#N)c1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The InChIKey is DSDFNHUDDUPFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-16(2)8-9-30-23-12-21(31(3,28)29)11-22(18-4-6-20(25)7-5-18)24(23)19-10-17(13-26)14-27-15-19/h4-8,10-12,14-15H,9H2,1-3H3.
What are the key properties of 5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
5-[2-(4-fluorophenyl)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile has a molecular weight of 436.51 g/mol, XLogP of 5.17, 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)-6-(3-methylbut-2-enoxy)-4-methylsulfonylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 67580386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).