5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

C13H18BrN3O — CID 47031092

IUPAC5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
SMILESCC(CNC(=O)c1cncc(Br)c1)N1CCCC1
InChIInChI=1S/C13H18BrN3O/c1-10(17-4-2-3-5-17)7-16-13(18)11-6-12(14)9-15-8-11/h6,8-10H,2-5,7H2,1H3,(H,16,18)
InChIKeyZJCWBVDCOQDETF-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.06
Rot. Bonds4

About 5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide

5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide (PubChem CID 47031092) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
PubChem CID47031092
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
SMILESCC(CNC(=O)c1cncc(Br)c1)N1CCCC1
InChIInChI=1S/C13H18BrN3O/c1-10(17-4-2-3-5-17)7-16-13(18)11-6-12(14)9-15-8-11/h6,8-10H,2-5,7H2,1H3,(H,16,18)
InChIKeyZJCWBVDCOQDETF-UHFFFAOYSA-N
XLogP2.06
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide (CID 47031092) is 5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide is CC(CNC(=O)c1cncc(Br)c1)N1CCCC1.
What is the InChIKey of 5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
The InChIKey is ZJCWBVDCOQDETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-10(17-4-2-3-5-17)7-16-13(18)11-6-12(14)9-15-8-11/h6,8-10H,2-5,7H2,1H3,(H,16,18).
What are the key properties of 5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 47031092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).