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

C26H25FN2O3S — CID 67579735

IUPAC5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1cc(OCC2CCCCC2)c(-c2cncc(C#N)c2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H25FN2O3S/c1-33(30,31)23-12-24(20-7-9-22(27)10-8-20)26(21-11-19(14-28)15-29-16-21)25(13-23)32-17-18-5-3-2-4-6-18/h7-13,15-16,18H,2-6,17H2,1H3
InChIKeyBODHXCQKVQCFQQ-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.79
Rot. Bonds6

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

5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile (PubChem CID 67579735) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is 5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
PubChem CID67579735
Molecular FormulaC26H25FN2O3S
Molecular Weight464.56 g/mol
Exact Mass464.16
IUPAC Name5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1cc(OCC2CCCCC2)c(-c2cncc(C#N)c2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H25FN2O3S/c1-33(30,31)23-12-24(20-7-9-22(27)10-8-20)26(21-11-19(14-28)15-29-16-21)25(13-23)32-17-18-5-3-2-4-6-18/h7-13,15-16,18H,2-6,17H2,1H3
InChIKeyBODHXCQKVQCFQQ-UHFFFAOYSA-N
XLogP5.79
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(cyclopentylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile
CID 67580976
N-[5-cyano-6-(cyclopentylmethoxy)-2-(4-fluorophenyl)-3-pyridinyl]benzenesulfonamide
CID 23218040
5-[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
CID 118022586
N-[5-cyano-6-(cyclopropylmethoxy)-2-(4-fluorophenyl)-3-pyridinyl]benzenesulfonamide
CID 23217928
2-(cyclopentylmethoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
CID 10453591
3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile
CID 103793518
2-(cyclohexylmethoxy)-5-(5-methylpyrimidin-2-yl)benzonitrile
CID 173349738
2-(cyclohexylmethoxy)-4-fluoro-1-nitrobenzene
CID 58735850
N-[2-(cyclopropylmethoxy)-5-fluorophenyl]-1H-pyrazole-4-sulfonamide
CID 126793474
5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
CID 118022228
4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile
CID 155503125
3-(cyclopentylmethoxy)-4-fluoropyridine
CID 142361626

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile (CID 67579735) is 5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile is CS(=O)(=O)c1cc(OCC2CCCCC2)c(-c2cncc(C#N)c2)c(-c2ccc(F)cc2)c1.
What is the InChIKey of 5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
The InChIKey is BODHXCQKVQCFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-33(30,31)23-12-24(20-7-9-22(27)10-8-20)26(21-11-19(14-28)15-29-16-21)25(13-23)32-17-18-5-3-2-4-6-18/h7-13,15-16,18H,2-6,17H2,1H3.
What are the key properties of 5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile?
5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile has a molecular weight of 464.56 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexylmethoxy)-6-(4-fluorophenyl)-4-methylsulfonylphenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 67579735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).