2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

C15H7FN4O — CID 169395735

IUPAC2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESC#Cc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c(F)c1
InChIInChI=1S/C15H7FN4O/c1-2-8-3-4-9(12(16)5-8)13-10(6-17)14(19)20-15(21)11(13)7-18/h1,3-5H,(H3,19,20,21)
InChIKeyOZINMBSCBQMLCM-UHFFFAOYSA-N
MW278.25 g/mol
LogP1.49
Rot. Bonds1

About 2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169395735) has the molecular formula C15H7FN4O and a molecular weight of 278.25 g/mol. Its IUPAC name is 2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169395735
Molecular FormulaC15H7FN4O
Molecular Weight278.25 g/mol
Exact Mass278.06
IUPAC Name2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESC#Cc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c(F)c1
InChIInChI=1S/C15H7FN4O/c1-2-8-3-4-9(12(16)5-8)13-10(6-17)14(19)20-15(21)11(13)7-18/h1,3-5H,(H3,19,20,21)
InChIKeyOZINMBSCBQMLCM-UHFFFAOYSA-N
XLogP1.49
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169395735) is 2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is C#Cc1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c(F)c1.
What is the InChIKey of 2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is OZINMBSCBQMLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7FN4O/c1-2-8-3-4-9(12(16)5-8)13-10(6-17)14(19)20-15(21)11(13)7-18/h1,3-5H,(H3,19,20,21).
What are the key properties of 2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 278.25 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-ethynyl-2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169395735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).