6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile

C25H19FN4O2S — CID 70274855

IUPAC6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cc(C#N)c(NCc3ccncc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19FN4O2S/c1-33(31,32)22-8-4-18(5-9-22)23-14-20(15-27)25(29-16-17-10-12-28-13-11-17)30-24(23)19-2-6-21(26)7-3-19/h2-14H,16H2,1H3,(H,29,30)
InChIKeyPQVGSJJLSZZVFG-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.84
Rot. Bonds6

About 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile

6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile (PubChem CID 70274855) has the molecular formula C25H19FN4O2S and a molecular weight of 458.52 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile
PubChem CID70274855
Molecular FormulaC25H19FN4O2S
Molecular Weight458.52 g/mol
Exact Mass458.12
IUPAC Name6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cc(C#N)c(NCc3ccncc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H19FN4O2S/c1-33(31,32)22-8-4-18(5-9-22)23-14-20(15-27)25(29-16-17-10-12-28-13-11-17)30-24(23)19-2-6-21(26)7-3-19/h2-14H,16H2,1H3,(H,29,30)
InChIKeyPQVGSJJLSZZVFG-UHFFFAOYSA-N
XLogP4.84
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile (CID 70274855) is 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile is CS(=O)(=O)c1ccc(-c2cc(C#N)c(NCc3ccncc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile?
The InChIKey is PQVGSJJLSZZVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2S/c1-33(31,32)22-8-4-18(5-9-22)23-14-20(15-27)25(29-16-17-10-12-28-13-11-17)30-24(23)19-2-6-21(26)7-3-19/h2-14H,16H2,1H3,(H,29,30).
What are the key properties of 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile?
6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile has a molecular weight of 458.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 70274855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).