2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

C15H13BrN4O — CID 103752639

IUPAC2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
SMILESN#CCCN(Cc1cccnc1)C(=O)c1ccnc(Br)c1
InChIInChI=1S/C15H13BrN4O/c16-14-9-13(4-7-19-14)15(21)20(8-2-5-17)11-12-3-1-6-18-10-12/h1,3-4,6-7,9-10H,2,8,11H2
InChIKeyPLXRWYLPFIXHHZ-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.80
Rot. Bonds5

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

2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide (PubChem CID 103752639) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
PubChem CID103752639
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
SMILESN#CCCN(Cc1cccnc1)C(=O)c1ccnc(Br)c1
InChIInChI=1S/C15H13BrN4O/c16-14-9-13(4-7-19-14)15(21)20(8-2-5-17)11-12-3-1-6-18-10-12/h1,3-4,6-7,9-10H,2,8,11H2
InChIKeyPLXRWYLPFIXHHZ-UHFFFAOYSA-N
XLogP2.80
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N,N-bis(2-cyanoethyl)pyridine-4-carboxamide
CID 113255617
4-bromo-N-(2-cyanoethyl)-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 99157401
3-bromo-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 99148421
4-[(4-bromophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013413
N-(2-cyanoethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 60609850
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
3-chloro-N-(2-cyanoethyl)-4-ethoxy-5-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 78805528
2,3-dichloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 134013348
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
N-(2-cyanoethyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 43582269
3-chloro-N-(2-cyanoethyl)-5-methoxy-4-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 60519812

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide (CID 103752639) is 2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide is N#CCCN(Cc1cccnc1)C(=O)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide?
The InChIKey is PLXRWYLPFIXHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c16-14-9-13(4-7-19-14)15(21)20(8-2-5-17)11-12-3-1-6-18-10-12/h1,3-4,6-7,9-10H,2,8,11H2.
What are the key properties of 2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide?
2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide has a molecular weight of 345.20 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 103752639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).