5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide

C19H19FN2O2 — CID 72711274

IUPAC5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide
SMILESCC(C)(O)CCNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C19H19FN2O2/c1-19(2,24)10-11-21-18(23)17-9-8-15(13-22-17)7-6-14-4-3-5-16(20)12-14/h3-5,8-9,12-13,24H,10-11H2,1-2H3,(H,21,23)
InChIKeyZLLRJYNVQVFLAQ-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.51
Rot. Bonds4

About 5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide

5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide (PubChem CID 72711274) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide
PubChem CID72711274
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide
SMILESCC(C)(O)CCNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C19H19FN2O2/c1-19(2,24)10-11-21-18(23)17-9-8-15(13-22-17)7-6-14-4-3-5-16(20)12-14/h3-5,8-9,12-13,24H,10-11H2,1-2H3,(H,21,23)
InChIKeyZLLRJYNVQVFLAQ-UHFFFAOYSA-N
XLogP2.51
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-fluorophenyl)ethynyl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 72711046
methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
CID 90103011
5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide
CID 70789088
N-cyclobutyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
CID 53384850
N-cyclobutyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide;hydrochloride
CID 53384878
N-tert-butyl-5-[2-(3-chlorophenyl)ethynyl]-N-ethylpyridine-2-carboxamide;N-tert-butyl-N-ethyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
CID 122583312
5-(3-hydroxyprop-1-ynyl)-N-(3,3,3-trifluoropropyl)pyridine-2-carboxamide
CID 63227424
5-[2-(3-fluorophenyl)ethynyl]-N-methyl-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide;5-[2-(3-fluorophenyl)ethynyl]-N-(oxetan-3-yl)pyridine-2-carboxamide
CID 159600090
5-cyano-N-[(3-fluorophenyl)methyl]pyridine-2-carboxamide
CID 63718583
N-(3-fluorophenyl)-5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxamide
CID 62959691
[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 53384866
5-[2-(4-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-2-carboxamide
CID 72713626

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide?
The IUPAC name of 5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide (CID 72711274) is 5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide is CC(C)(O)CCNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1.
What is the InChIKey of 5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide?
The InChIKey is ZLLRJYNVQVFLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-19(2,24)10-11-21-18(23)17-9-8-15(13-22-17)7-6-14-4-3-5-16(20)12-14/h3-5,8-9,12-13,24H,10-11H2,1-2H3,(H,21,23).
What are the key properties of 5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide?
5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide has a molecular weight of 326.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluorophenyl)ethynyl]-N-(3-hydroxy-3-methylbutyl)pyridine-2-carboxamide is sourced from PubChem (CID 72711274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).