3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide

C14H7Cl4N3O — CID 60599154

IUPAC3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide
SMILESN#CCc1ccc(NC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C14H7Cl4N3O/c15-9-10(16)12(21-13(18)11(9)17)14(22)20-8-3-1-7(2-4-8)5-6-19/h1-4H,5H2,(H,20,22)
InChIKeyGVVURTVVSKMWBN-UHFFFAOYSA-N
MW375.04 g/mol
LogP5.01
Rot. Bonds3

About 3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide

3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide (PubChem CID 60599154) has the molecular formula C14H7Cl4N3O and a molecular weight of 375.04 g/mol. Its IUPAC name is 3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide
PubChem CID60599154
Molecular FormulaC14H7Cl4N3O
Molecular Weight375.04 g/mol
Exact Mass372.93
IUPAC Name3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide
SMILESN#CCc1ccc(NC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C14H7Cl4N3O/c15-9-10(16)12(21-13(18)11(9)17)14(22)20-8-3-1-7(2-4-8)5-6-19/h1-4H,5H2,(H,20,22)
InChIKeyGVVURTVVSKMWBN-UHFFFAOYSA-N
XLogP5.01
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.04
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3,4,5,6-tetrachloro-N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 26086305
5-chloro-N-[4-(cyanomethyl)phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 43052194
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
3,4,5,6-tetrachloro-N-(3-cyanophenyl)pyridine-2-carboxamide
CID 26727984
N-[4-(cyanomethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 79026221
2-[[4-(cyanomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 63616249
3,4,5,6-tetrachloro-N-(3,5-difluorophenyl)pyridine-2-carboxamide
CID 27906964
N-[4-(cyanomethyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 113230498
N-[4-(cyanomethyl)phenyl]-5-(ethylamino)pyridine-2-carboxamide
CID 104641096
3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 27163426
N-[4-(cyanomethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 60787828
4-bromo-3-chloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 80966309

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide (CID 60599154) is 3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide is N#CCc1ccc(NC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of 3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is GVVURTVVSKMWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl4N3O/c15-9-10(16)12(21-13(18)11(9)17)14(22)20-8-3-1-7(2-4-8)5-6-19/h1-4H,5H2,(H,20,22).
What are the key properties of 3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide?
3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 375.04 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrachloro-N-[4-(cyanomethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 60599154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).