3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile

C17H18N4 — CID 134400056

IUPAC3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile
SMILESCN(c1ccc(-c2ccccc2)cn1)C1CCN(C#N)C1
InChIInChI=1S/C17H18N4/c1-20(16-9-10-21(12-16)13-18)17-8-7-15(11-19-17)14-5-3-2-4-6-14/h2-8,11,16H,9-10,12H2,1H3
InChIKeyJBKBOQDILPUBTP-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.74
Rot. Bonds3

About 3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile

3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile (PubChem CID 134400056) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile
PubChem CID134400056
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile
SMILESCN(c1ccc(-c2ccccc2)cn1)C1CCN(C#N)C1
InChIInChI=1S/C17H18N4/c1-20(16-9-10-21(12-16)13-18)17-8-7-15(11-19-17)14-5-3-2-4-6-14/h2-8,11,16H,9-10,12H2,1H3
InChIKeyJBKBOQDILPUBTP-UHFFFAOYSA-N
XLogP2.74
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile (CID 134400056) is 3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile is CN(c1ccc(-c2ccccc2)cn1)C1CCN(C#N)C1.
What is the InChIKey of 3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile?
The InChIKey is JBKBOQDILPUBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-20(16-9-10-21(12-16)13-18)17-8-7-15(11-19-17)14-5-3-2-4-6-14/h2-8,11,16H,9-10,12H2,1H3.
What are the key properties of 3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile?
3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile has a molecular weight of 278.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(5-phenyl-2-pyridinyl)amino]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 134400056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).