ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile

C22H21FN2O3S — CID 143049750

IUPACethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
SMILESCC.COc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C20H15FN2O3S.C2H6/c1-26-20-15(12-22)11-18(13-5-9-17(10-6-13)27(2,24)25)19(23-20)14-3-7-16(21)8-4-14;1-2/h3-11H,1-2H3;1-2H3
InChIKeyBKRUGSGVJFYKIL-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.86
Rot. Bonds4

About ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile

ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile (PubChem CID 143049750) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Nameethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
PubChem CID143049750
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Nameethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
SMILESCC.COc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C20H15FN2O3S.C2H6/c1-26-20-15(12-22)11-18(13-5-9-17(10-6-13)27(2,24)25)19(23-20)14-3-7-16(21)8-4-14;1-2/h3-11H,1-2H3;1-2H3
InChIKeyBKRUGSGVJFYKIL-UHFFFAOYSA-N
XLogP4.86
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile?
The IUPAC name of ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile (CID 143049750) is ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile is CC.COc1nc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C#N.
What is the InChIKey of ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile?
The InChIKey is BKRUGSGVJFYKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S.C2H6/c1-26-20-15(12-22)11-18(13-5-9-17(10-6-13)27(2,24)25)19(23-20)14-3-7-16(21)8-4-14;1-2/h3-11H,1-2H3;1-2H3.
What are the key properties of ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile?
ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile has a molecular weight of 412.49 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 143049750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).