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

C13H17BrClN3O — CID 78991392

IUPAC5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
SMILESCC(CNC(=O)c1cc(Br)cnc1Cl)N1CCCC1
InChIInChI=1S/C13H17BrClN3O/c1-9(18-4-2-3-5-18)7-17-13(19)11-6-10(14)8-16-12(11)15/h6,8-9H,2-5,7H2,1H3,(H,17,19)
InChIKeyFJFOZWBSEPZGLA-UHFFFAOYSA-N
MW346.66 g/mol
LogP2.71
Rot. Bonds4

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

5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide (PubChem CID 78991392) has the molecular formula C13H17BrClN3O and a molecular weight of 346.66 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
PubChem CID78991392
Molecular FormulaC13H17BrClN3O
Molecular Weight346.66 g/mol
Exact Mass345.02
IUPAC Name5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
SMILESCC(CNC(=O)c1cc(Br)cnc1Cl)N1CCCC1
InChIInChI=1S/C13H17BrClN3O/c1-9(18-4-2-3-5-18)7-17-13(19)11-6-10(14)8-16-12(11)15/h6,8-9H,2-5,7H2,1H3,(H,17,19)
InChIKeyFJFOZWBSEPZGLA-UHFFFAOYSA-N
XLogP2.71
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.66
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
The IUPAC name of 5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide (CID 78991392) is 5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide is CC(CNC(=O)c1cc(Br)cnc1Cl)N1CCCC1.
What is the InChIKey of 5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
The InChIKey is FJFOZWBSEPZGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3O/c1-9(18-4-2-3-5-18)7-17-13(19)11-6-10(14)8-16-12(11)15/h6,8-9H,2-5,7H2,1H3,(H,17,19).
What are the key properties of 5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide?
5-bromo-2-chloro-N-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide has a molecular weight of 346.66 g/mol, XLogP of 2.71, 4 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-(2-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 78991392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).