2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide

C13H12BrN3O — CID 103752224

IUPAC2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
SMILESO=C(NCCc1cccnc1)c1ccnc(Br)c1
InChIInChI=1S/C13H12BrN3O/c14-12-8-11(4-7-16-12)13(18)17-6-3-10-2-1-5-15-9-10/h1-2,4-5,7-9H,3,6H2,(H,17,18)
InChIKeyWNKHFAQPTUCNFH-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.21
Rot. Bonds4

About 2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide

2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide (PubChem CID 103752224) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
PubChem CID103752224
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
SMILESO=C(NCCc1cccnc1)c1ccnc(Br)c1
InChIInChI=1S/C13H12BrN3O/c14-12-8-11(4-7-16-12)13(18)17-6-3-10-2-1-5-15-9-10/h1-2,4-5,7-9H,3,6H2,(H,17,18)
InChIKeyWNKHFAQPTUCNFH-UHFFFAOYSA-N
XLogP2.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.21
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-(aminomethyl)-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 112530316
4-bromo-3-methyl-N-(2-pyridin-3-ylethyl)benzamide
CID 67386076
3-(aminomethyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 60895534
N-(2-pyridin-3-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 31398756
4-amino-N-(2-pyridin-3-ylethyl)benzamide
CID 60895367
N-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 24661254
4-amino-3-methoxy-N-(2-pyridin-3-ylethyl)benzamide
CID 104782485
4-amino-3,5-difluoro-N-(2-pyridin-3-ylethyl)benzamide
CID 63185192
3-methyl-4-(methylamino)-N-(2-pyridin-3-ylethyl)benzamide
CID 63210322
2-N-[2-(4-chlorophenyl)ethyl]-4-N-(pyridin-3-ylmethyl)pyridine-2,4-dicarboxamide
CID 109087317
2-bromo-N-[2-(carbamoylamino)ethyl]pyridine-4-carboxamide
CID 103755430
5-bromo-2-methyl-N-(2-pyridin-3-ylethyl)benzamide
CID 65306899

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide (CID 103752224) is 2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide is O=C(NCCc1cccnc1)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide?
The InChIKey is WNKHFAQPTUCNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-12-8-11(4-7-16-12)13(18)17-6-3-10-2-1-5-15-9-10/h1-2,4-5,7-9H,3,6H2,(H,17,18).
What are the key properties of 2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide?
2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide has a molecular weight of 306.16 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide is sourced from PubChem (CID 103752224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).