2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile

C17H13ClN4 — CID 46927954

IUPAC2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(Cl)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C17H13ClN4/c18-16-13(10-19)15(12-6-2-1-3-7-12)14(11-20)17(21-16)22-8-4-5-9-22/h1-3,6-7H,4-5,8-9H2
InChIKeyBCBWSZOQQPVADG-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.75
Rot. Bonds2

About 2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile

2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile (PubChem CID 46927954) has the molecular formula C17H13ClN4 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile
PubChem CID46927954
Molecular FormulaC17H13ClN4
Molecular Weight308.77 g/mol
Exact Mass308.08
IUPAC Name2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(Cl)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C17H13ClN4/c18-16-13(10-19)15(12-6-2-1-3-7-12)14(11-20)17(21-16)22-8-4-5-9-22/h1-3,6-7H,4-5,8-9H2
InChIKeyBCBWSZOQQPVADG-UHFFFAOYSA-N
XLogP3.75
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile (CID 46927954) is 2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile is N#Cc1c(Cl)nc(N2CCCC2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile?
The InChIKey is BCBWSZOQQPVADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4/c18-16-13(10-19)15(12-6-2-1-3-7-12)14(11-20)17(21-16)22-8-4-5-9-22/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile?
2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile has a molecular weight of 308.77 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 46927954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).