2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile

C25H16N4O — CID 10221864

IUPAC2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile
SMILESN#CCc1cccc(-n2cc(-c3ccccn3)cc(-c3ccccc3C#N)c2=O)c1
InChIInChI=1S/C25H16N4O/c26-12-11-18-6-5-8-21(14-18)29-17-20(24-10-3-4-13-28-24)15-23(25(29)30)22-9-2-1-7-19(22)16-27/h1-10,13-15,17H,11H2
InChIKeyHPWJAFXTTZHDRZ-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.50
Rot. Bonds4

About 2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile

2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile (PubChem CID 10221864) has the molecular formula C25H16N4O and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile
PubChem CID10221864
Molecular FormulaC25H16N4O
Molecular Weight388.43 g/mol
Exact Mass388.13
IUPAC Name2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile
SMILESN#CCc1cccc(-n2cc(-c3ccccn3)cc(-c3ccccc3C#N)c2=O)c1
InChIInChI=1S/C25H16N4O/c26-12-11-18-6-5-8-21(14-18)29-17-20(24-10-3-4-13-28-24)15-23(25(29)30)22-9-2-1-7-19(22)16-27/h1-10,13-15,17H,11H2
InChIKeyHPWJAFXTTZHDRZ-UHFFFAOYSA-N
XLogP4.50
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile (CID 10221864) is 2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile is N#CCc1cccc(-n2cc(-c3ccccn3)cc(-c3ccccc3C#N)c2=O)c1.
What is the InChIKey of 2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile?
The InChIKey is HPWJAFXTTZHDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O/c26-12-11-18-6-5-8-21(14-18)29-17-20(24-10-3-4-13-28-24)15-23(25(29)30)22-9-2-1-7-19(22)16-27/h1-10,13-15,17H,11H2.
What are the key properties of 2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile?
2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile has a molecular weight of 388.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(cyanomethyl)phenyl]-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 10221864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).