ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate

C20H16F2N4O3 — CID 137123774

IUPACethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate
SMILES[H]/N=C(\c1ccc(C(=O)OCC)nc1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O
InChIInChI=1S/C20H16F2N4O3/c1-2-29-20(28)15-7-6-11(10-25-15)17(23)16-14(8-9-24-19(16)27)26-18-12(21)4-3-5-13(18)22/h3-10,23H,2H2,1H3,(H2,24,26,27)/b23-17+
InChIKeyZRQHUKCWMBGRCI-HAVVHWLPSA-N
MW398.37 g/mol
LogP3.38
Rot. Bonds6

About ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate

ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate (PubChem CID 137123774) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate
PubChem CID137123774
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Nameethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate
SMILES[H]/N=C(\c1ccc(C(=O)OCC)nc1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O
InChIInChI=1S/C20H16F2N4O3/c1-2-29-20(28)15-7-6-11(10-25-15)17(23)16-14(8-9-24-19(16)27)26-18-12(21)4-3-5-13(18)22/h3-10,23H,2H2,1H3,(H2,24,26,27)/b23-17+
InChIKeyZRQHUKCWMBGRCI-HAVVHWLPSA-N
XLogP3.38
TPSA107.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate 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 ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate (CID 137123774) is ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate is [H]/N=C(\c1ccc(C(=O)OCC)nc1)c1c(Nc2c(F)cccc2F)cc[nH]c1=O.
What is the InChIKey of ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate?
The InChIKey is ZRQHUKCWMBGRCI-HAVVHWLPSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-2-29-20(28)15-7-6-11(10-25-15)17(23)16-14(8-9-24-19(16)27)26-18-12(21)4-3-5-13(18)22/h3-10,23H,2H2,1H3,(H2,24,26,27)/b23-17+.
What are the key properties of ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate?
ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate has a molecular weight of 398.37 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]pyridine-2-carboxylate is sourced from PubChem (CID 137123774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).