2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile

C20H14ClFN4O — CID 136950008

IUPAC2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile
SMILES[H]/N=C(\c1ccc(CC#N)cc1)c1c(Nc2ccccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C20H14ClFN4O/c21-14-11-25-20(27)17(19(14)26-16-4-2-1-3-15(16)22)18(24)13-7-5-12(6-8-13)9-10-23/h1-8,11,24H,9H2,(H2,25,26,27)/b24-18+
InChIKeyDIRZBIJKZFYWRS-HKOYGPOVSA-N
MW380.81 g/mol
LogP4.39
Rot. Bonds5

About 2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile

2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile (PubChem CID 136950008) has the molecular formula C20H14ClFN4O and a molecular weight of 380.81 g/mol. Its IUPAC name is 2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile
PubChem CID136950008
Molecular FormulaC20H14ClFN4O
Molecular Weight380.81 g/mol
Exact Mass380.08
IUPAC Name2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile
SMILES[H]/N=C(\c1ccc(CC#N)cc1)c1c(Nc2ccccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C20H14ClFN4O/c21-14-11-25-20(27)17(19(14)26-16-4-2-1-3-15(16)22)18(24)13-7-5-12(6-8-13)9-10-23/h1-8,11,24H,9H2,(H2,25,26,27)/b24-18+
InChIKeyDIRZBIJKZFYWRS-HKOYGPOVSA-N
XLogP4.39
TPSA92.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile (CID 136950008) is 2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile is [H]/N=C(\c1ccc(CC#N)cc1)c1c(Nc2ccccc2F)c(Cl)c[nH]c1=O.
What is the InChIKey of 2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile?
The InChIKey is DIRZBIJKZFYWRS-HKOYGPOVSA-N. The full InChI is InChI=1S/C20H14ClFN4O/c21-14-11-25-20(27)17(19(14)26-16-4-2-1-3-15(16)22)18(24)13-7-5-12(6-8-13)9-10-23/h1-8,11,24H,9H2,(H2,25,26,27)/b24-18+.
What are the key properties of 2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile?
2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile has a molecular weight of 380.81 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-4-(2-fluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]acetonitrile is sourced from PubChem (CID 136950008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).