3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile

C13H8F4N4O — CID 167009125

IUPAC3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)n(-c2c(N)cccc2F)c(=O)c1N
InChIInChI=1S/C13H8F4N4O/c14-7-2-1-3-8(19)11(7)21-9(13(15,16)17)4-6(5-18)10(20)12(21)22/h1-4H,19-20H2
InChIKeyNKOWDAUSBWNQHL-UHFFFAOYSA-N
MW312.23 g/mol
LogP2.03
Rot. Bonds1

About 3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile

3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile (PubChem CID 167009125) has the molecular formula C13H8F4N4O and a molecular weight of 312.23 g/mol. Its IUPAC name is 3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile
PubChem CID167009125
Molecular FormulaC13H8F4N4O
Molecular Weight312.23 g/mol
Exact Mass312.06
IUPAC Name3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)n(-c2c(N)cccc2F)c(=O)c1N
InChIInChI=1S/C13H8F4N4O/c14-7-2-1-3-8(19)11(7)21-9(13(15,16)17)4-6(5-18)10(20)12(21)22/h1-4H,19-20H2
InChIKeyNKOWDAUSBWNQHL-UHFFFAOYSA-N
XLogP2.03
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile?
The IUPAC name of 3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile (CID 167009125) is 3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile.
What is the SMILES notation for 3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile?
The canonical SMILES for 3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile is N#Cc1cc(C(F)(F)F)n(-c2c(N)cccc2F)c(=O)c1N.
What is the InChIKey of 3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile?
The InChIKey is NKOWDAUSBWNQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N4O/c14-7-2-1-3-8(19)11(7)21-9(13(15,16)17)4-6(5-18)10(20)12(21)22/h1-4H,19-20H2.
What are the key properties of 3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile?
3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile has a molecular weight of 312.23 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile is sourced from PubChem (CID 167009125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).