6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide

C16H16ClN3O — CID 53250754

IUPAC6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C2CCNC2)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C16H16ClN3O/c17-15-6-3-13(10-19-15)16(21)20-14-4-1-11(2-5-14)12-7-8-18-9-12/h1-6,10,12,18H,7-9H2,(H,20,21)
InChIKeyVJXDMPFZIUROQE-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.06
Rot. Bonds3

About 6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide

6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide (PubChem CID 53250754) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide
PubChem CID53250754
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C2CCNC2)cc1)c1ccc(Cl)nc1
InChIInChI=1S/C16H16ClN3O/c17-15-6-3-13(10-19-15)16(21)20-14-4-1-11(2-5-14)12-7-8-18-9-12/h1-6,10,12,18H,7-9H2,(H,20,21)
InChIKeyVJXDMPFZIUROQE-UHFFFAOYSA-N
XLogP3.06
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.06
H-Bond Donors ≤ 52
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 6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide (CID 53250754) is 6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide is O=C(Nc1ccc(C2CCNC2)cc1)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide?
The InChIKey is VJXDMPFZIUROQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-15-6-3-13(10-19-15)16(21)20-14-4-1-11(2-5-14)12-7-8-18-9-12/h1-6,10,12,18H,7-9H2,(H,20,21).
What are the key properties of 6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide?
6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide has a molecular weight of 301.78 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-pyrrolidin-3-ylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 53250754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).