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

C19H12ClF3N4O2 — CID 137123778

IUPAC3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide
SMILES[H]/N=C(\c1cc(F)cc(C(N)=O)c1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C19H12ClF3N4O2/c20-11-7-26-19(29)14(16(11)27-17-12(22)2-1-3-13(17)23)15(24)8-4-9(18(25)28)6-10(21)5-8/h1-7,24H,(H2,25,28)(H2,26,27,29)/b24-15+
InChIKeyILCIWXYVHYWUOF-BUVRLJJBSA-N
MW420.78 g/mol
LogP3.70
Rot. Bonds5

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

3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide (PubChem CID 137123778) has the molecular formula C19H12ClF3N4O2 and a molecular weight of 420.78 g/mol. Its IUPAC name is 3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide
PubChem CID137123778
Molecular FormulaC19H12ClF3N4O2
Molecular Weight420.78 g/mol
Exact Mass420.06
IUPAC Name3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide
SMILES[H]/N=C(\c1cc(F)cc(C(N)=O)c1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C19H12ClF3N4O2/c20-11-7-26-19(29)14(16(11)27-17-12(22)2-1-3-13(17)23)15(24)8-4-9(18(25)28)6-10(21)5-8/h1-7,24H,(H2,25,28)(H2,26,27,29)/b24-15+
InChIKeyILCIWXYVHYWUOF-BUVRLJJBSA-N
XLogP3.70
TPSA111.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 53.70
H-Bond Donors ≤ 54
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 3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide?
The IUPAC name of 3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide (CID 137123778) is 3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide.
What is the SMILES notation for 3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide?
The canonical SMILES for 3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide is [H]/N=C(\c1cc(F)cc(C(N)=O)c1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O.
What is the InChIKey of 3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide?
The InChIKey is ILCIWXYVHYWUOF-BUVRLJJBSA-N. The full InChI is InChI=1S/C19H12ClF3N4O2/c20-11-7-26-19(29)14(16(11)27-17-12(22)2-1-3-13(17)23)15(24)8-4-9(18(25)28)6-10(21)5-8/h1-7,24H,(H2,25,28)(H2,26,27,29)/b24-15+.
What are the key properties of 3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide?
3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide has a molecular weight of 420.78 g/mol, XLogP of 3.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-5-fluorobenzamide is sourced from PubChem (CID 137123778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).