5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide

C16H13FN2O — CID 70789088

IUPAC5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C16H13FN2O/c1-19(2)16(20)15-9-8-13(11-18-15)7-6-12-4-3-5-14(17)10-12/h3-5,8-11H,1-2H3
InChIKeyYVNJTIHNNPMSFD-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.32
Rot. Bonds1

About 5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide

5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 70789088) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID70789088
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCN(C)C(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C16H13FN2O/c1-19(2)16(20)15-9-8-13(11-18-15)7-6-12-4-3-5-14(17)10-12/h3-5,8-11H,1-2H3
InChIKeyYVNJTIHNNPMSFD-UHFFFAOYSA-N
XLogP2.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide (CID 70789088) is 5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide is CN(C)C(=O)c1ccc(C#Cc2cccc(F)c2)cn1.
What is the InChIKey of 5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is YVNJTIHNNPMSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c1-19(2)16(20)15-9-8-13(11-18-15)7-6-12-4-3-5-14(17)10-12/h3-5,8-11H,1-2H3.
What are the key properties of 5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide?
5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 268.29 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 70789088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).