3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile

C18H15FN4O2 — CID 138471354

IUPAC3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile
SMILESCc1nccn1-c1cccc(OCCOc2ccc(C#N)cc2F)n1
InChIInChI=1S/C18H15FN4O2/c1-13-21-7-8-23(13)17-3-2-4-18(22-17)25-10-9-24-16-6-5-14(12-20)11-15(16)19/h2-8,11H,9-10H2,1H3
InChIKeyJPZZKGIUOWXISH-UHFFFAOYSA-N
MW338.34 g/mol
LogP3.04
Rot. Bonds6

About 3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile

3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile (PubChem CID 138471354) has the molecular formula C18H15FN4O2 and a molecular weight of 338.34 g/mol. Its IUPAC name is 3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile
PubChem CID138471354
Molecular FormulaC18H15FN4O2
Molecular Weight338.34 g/mol
Exact Mass338.12
IUPAC Name3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile
SMILESCc1nccn1-c1cccc(OCCOc2ccc(C#N)cc2F)n1
InChIInChI=1S/C18H15FN4O2/c1-13-21-7-8-23(13)17-3-2-4-18(22-17)25-10-9-24-16-6-5-14(12-20)11-15(16)19/h2-8,11H,9-10H2,1H3
InChIKeyJPZZKGIUOWXISH-UHFFFAOYSA-N
XLogP3.04
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile (CID 138471354) is 3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile is Cc1nccn1-c1cccc(OCCOc2ccc(C#N)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile?
The InChIKey is JPZZKGIUOWXISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O2/c1-13-21-7-8-23(13)17-3-2-4-18(22-17)25-10-9-24-16-6-5-14(12-20)11-15(16)19/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile?
3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile has a molecular weight of 338.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[[6-(2-methylimidazol-1-yl)-2-pyridinyl]oxy]ethoxy]benzonitrile is sourced from PubChem (CID 138471354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).