4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide

C19H12ClF2N5O2S — CID 137123738

IUPAC4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide
SMILES[H]/N=C(\c1csc(C(=O)NCC#N)c1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C19H12ClF2N5O2S/c20-10-7-26-19(29)14(16(10)27-17-11(21)2-1-3-12(17)22)15(24)9-6-13(30-8-9)18(28)25-5-4-23/h1-3,6-8,24H,5H2,(H,25,28)(H2,26,27,29)/b24-15+
InChIKeyWAWGUPYTIMJEMP-BUVRLJJBSA-N
MW447.85 g/mol
LogP3.78
Rot. Bonds6

About 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide

4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide (PubChem CID 137123738) has the molecular formula C19H12ClF2N5O2S and a molecular weight of 447.85 g/mol. Its IUPAC name is 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide
PubChem CID137123738
Molecular FormulaC19H12ClF2N5O2S
Molecular Weight447.85 g/mol
Exact Mass447.04
IUPAC Name4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide
SMILES[H]/N=C(\c1csc(C(=O)NCC#N)c1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O
InChIInChI=1S/C19H12ClF2N5O2S/c20-10-7-26-19(29)14(16(10)27-17-11(21)2-1-3-12(17)22)15(24)9-6-13(30-8-9)18(28)25-5-4-23/h1-3,6-8,24H,5H2,(H,25,28)(H2,26,27,29)/b24-15+
InChIKeyWAWGUPYTIMJEMP-BUVRLJJBSA-N
XLogP3.78
TPSA121.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide?
The IUPAC name of 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide (CID 137123738) is 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide is [H]/N=C(\c1csc(C(=O)NCC#N)c1)c1c(Nc2c(F)cccc2F)c(Cl)c[nH]c1=O.
What is the InChIKey of 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide?
The InChIKey is WAWGUPYTIMJEMP-BUVRLJJBSA-N. The full InChI is InChI=1S/C19H12ClF2N5O2S/c20-10-7-26-19(29)14(16(10)27-17-11(21)2-1-3-12(17)22)15(24)9-6-13(30-8-9)18(28)25-5-4-23/h1-3,6-8,24H,5H2,(H,25,28)(H2,26,27,29)/b24-15+.
What are the key properties of 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide?
4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide has a molecular weight of 447.85 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(2,6-difluoroanilino)-2-oxo-1H-pyridine-3-carboximidoyl]-N-(cyanomethyl)thiophene-2-carboxamide is sourced from PubChem (CID 137123738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).