2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile

C22H17ClF2N4O — CID 137123735

IUPAC2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile
SMILES[H]/N=C(\c1ccc(C(C)(C)C#N)cc1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C22H17ClF2N4O/c1-22(2,11-26)13-8-6-12(7-9-13)18(27)17-19(14(23)10-28-21(17)30)29-20-15(24)4-3-5-16(20)25/h3-10,27H,1-2H3,(H2,28,29,30)/b27-18+
InChIKeyTZRFNNRVMITDFE-OVVQPSECSA-N
MW426.85 g/mol
LogP5.27
Rot. Bonds5

About 2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile

2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile (PubChem CID 137123735) has the molecular formula C22H17ClF2N4O and a molecular weight of 426.85 g/mol. Its IUPAC name is 2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile
PubChem CID137123735
Molecular FormulaC22H17ClF2N4O
Molecular Weight426.85 g/mol
Exact Mass426.11
IUPAC Name2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile
SMILES[H]/N=C(\c1ccc(C(C)(C)C#N)cc1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C22H17ClF2N4O/c1-22(2,11-26)13-8-6-12(7-9-13)18(27)17-19(14(23)10-28-21(17)30)29-20-15(24)4-3-5-16(20)25/h3-10,27H,1-2H3,(H2,28,29,30)/b27-18+
InChIKeyTZRFNNRVMITDFE-OVVQPSECSA-N
XLogP5.27
TPSA92.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 55.27
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-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile (CID 137123735) is 2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile is [H]/N=C(\c1ccc(C(C)(C)C#N)cc1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O.
What is the InChIKey of 2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile?
The InChIKey is TZRFNNRVMITDFE-OVVQPSECSA-N. The full InChI is InChI=1S/C22H17ClF2N4O/c1-22(2,11-26)13-8-6-12(7-9-13)18(27)17-19(14(23)10-28-21(17)30)29-20-15(24)4-3-5-16(20)25/h3-10,27H,1-2H3,(H2,28,29,30)/b27-18+.
What are the key properties of 2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile?
2-[4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile has a molecular weight of 426.85 g/mol, XLogP of 5.27, 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-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 137123735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).