4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile

C21H19N3O3S — CID 10000663

IUPAC4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile
SMILESCCc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(OCc2ccccn2)c1C#N
InChIInChI=1S/C21H19N3O3S/c1-3-15-12-20(16-7-9-18(10-8-16)28(2,25)26)24-21(19(15)13-22)27-14-17-6-4-5-11-23-17/h4-12H,3,14H2,1-2H3
InChIKeyQLEFRAISEMFOGS-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.56
Rot. Bonds6

About 4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile

4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile (PubChem CID 10000663) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile
PubChem CID10000663
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile
SMILESCCc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(OCc2ccccn2)c1C#N
InChIInChI=1S/C21H19N3O3S/c1-3-15-12-20(16-7-9-18(10-8-16)28(2,25)26)24-21(19(15)13-22)27-14-17-6-4-5-11-23-17/h4-12H,3,14H2,1-2H3
InChIKeyQLEFRAISEMFOGS-UHFFFAOYSA-N
XLogP3.56
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile?
The IUPAC name of 4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile (CID 10000663) is 4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile?
The canonical SMILES for 4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile is CCc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(OCc2ccccn2)c1C#N.
What is the InChIKey of 4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile?
The InChIKey is QLEFRAISEMFOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-3-15-12-20(16-7-9-18(10-8-16)28(2,25)26)24-21(19(15)13-22)27-14-17-6-4-5-11-23-17/h4-12H,3,14H2,1-2H3.
What are the key properties of 4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile?
4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile has a molecular weight of 393.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 10000663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).