5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

C12H9BrClN3O — CID 62000615

IUPAC5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(Br)cnc1Cl
InChIInChI=1S/C12H9BrClN3O/c13-9-4-10(11(14)16-7-9)12(18)17-6-8-2-1-3-15-5-8/h1-5,7H,6H2,(H,17,18)
InChIKeyXWNNOGKCIGDISA-UHFFFAOYSA-N
MW326.58 g/mol
LogP2.82
Rot. Bonds3

About 5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 62000615) has the molecular formula C12H9BrClN3O and a molecular weight of 326.58 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
PubChem CID62000615
Molecular FormulaC12H9BrClN3O
Molecular Weight326.58 g/mol
Exact Mass324.96
IUPAC Name5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(Br)cnc1Cl
InChIInChI=1S/C12H9BrClN3O/c13-9-4-10(11(14)16-7-9)12(18)17-6-8-2-1-3-15-5-8/h1-5,7H,6H2,(H,17,18)
InChIKeyXWNNOGKCIGDISA-UHFFFAOYSA-N
XLogP2.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 52.82
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

2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 4244473
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068
2-(5-bromo-3-pyridinyl)-N-(pyridin-3-ylmethyl)acetamide
CID 142612479
6-bromo-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 66463466
3-bromo-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 104851859
3-bromo-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 107517841
4-chloro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 25345003
5-chloro-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
CID 2995794
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
5-amino-2,3-dichloro-N-(pyridin-3-ylmethyl)benzamide
CID 107183451
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
2-fluoro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 107358424

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 62000615) is 5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is O=C(NCc1cccnc1)c1cc(Br)cnc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
The InChIKey is XWNNOGKCIGDISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O/c13-9-4-10(11(14)16-7-9)12(18)17-6-8-2-1-3-15-5-8/h1-5,7H,6H2,(H,17,18).
What are the key properties of 5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?
5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 326.58 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 62000615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).