4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile

C21H19FN4 — CID 75203845

IUPAC4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(C)c(Nc2ccc(F)c(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C21H19FN4/c1-13-10-14(2)20(15(3)11-13)25-19-9-8-18(22)21(26-19)24-17-6-4-16(12-23)5-7-17/h4-11H,1-3H3,(H2,24,25,26)
InChIKeyAWECDHQPOOYEDB-UHFFFAOYSA-N
MW346.41 g/mol
LogP5.50
Rot. Bonds4

About 4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile

4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile (PubChem CID 75203845) has the molecular formula C21H19FN4 and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile
PubChem CID75203845
Molecular FormulaC21H19FN4
Molecular Weight346.41 g/mol
Exact Mass346.16
IUPAC Name4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile
SMILESCc1cc(C)c(Nc2ccc(F)c(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C21H19FN4/c1-13-10-14(2)20(15(3)11-13)25-19-9-8-18(22)21(26-19)24-17-6-4-16(12-23)5-7-17/h4-11H,1-3H3,(H2,24,25,26)
InChIKeyAWECDHQPOOYEDB-UHFFFAOYSA-N
XLogP5.50
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile?
The IUPAC name of 4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile (CID 75203845) is 4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile?
The canonical SMILES for 4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile is Cc1cc(C)c(Nc2ccc(F)c(Nc3ccc(C#N)cc3)n2)c(C)c1.
What is the InChIKey of 4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile?
The InChIKey is AWECDHQPOOYEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4/c1-13-10-14(2)20(15(3)11-13)25-19-9-8-18(22)21(26-19)24-17-6-4-16(12-23)5-7-17/h4-11H,1-3H3,(H2,24,25,26).
What are the key properties of 4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile?
4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile has a molecular weight of 346.41 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-6-(2,4,6-trimethylanilino)-2-pyridinyl]amino]benzonitrile is sourced from PubChem (CID 75203845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).