4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile

C10H7FN2O — CID 170474891

IUPAC4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile
SMILESCOc1ncc(F)cc1C#CCC#N
InChIInChI=1S/C10H7FN2O/c1-14-10-8(4-2-3-5-12)6-9(11)7-13-10/h6-7H,3H2,1H3
InChIKeyFFVRAOJZEOMGTH-UHFFFAOYSA-N
MW190.18 g/mol
LogP1.49
Rot. Bonds1

About 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile

4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile (PubChem CID 170474891) has the molecular formula C10H7FN2O and a molecular weight of 190.18 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile
PubChem CID170474891
Molecular FormulaC10H7FN2O
Molecular Weight190.18 g/mol
Exact Mass190.05
IUPAC Name4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile
SMILESCOc1ncc(F)cc1C#CCC#N
InChIInChI=1S/C10H7FN2O/c1-14-10-8(4-2-3-5-12)6-9(11)7-13-10/h6-7H,3H2,1H3
InChIKeyFFVRAOJZEOMGTH-UHFFFAOYSA-N
XLogP1.49
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile 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-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile?
The IUPAC name of 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile (CID 170474891) is 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile.
What is the SMILES notation for 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile?
The canonical SMILES for 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile is COc1ncc(F)cc1C#CCC#N.
What is the InChIKey of 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile?
The InChIKey is FFVRAOJZEOMGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O/c1-14-10-8(4-2-3-5-12)6-9(11)7-13-10/h6-7H,3H2,1H3.
What are the key properties of 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile?
4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile has a molecular weight of 190.18 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ynenitrile is sourced from PubChem (CID 170474891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).