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

C18H17FN2O2 — CID 72711272

IUPAC5-[2-(3-fluorophenyl)ethynyl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide
SMILESCC(C)(O)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C18H17FN2O2/c1-18(2,23)12-21-17(22)16-9-8-14(11-20-16)7-6-13-4-3-5-15(19)10-13/h3-5,8-11,23H,12H2,1-2H3,(H,21,22)
InChIKeyPMJDGBOMLSAHKE-UHFFFAOYSA-N
MW312.34 g/mol
LogP2.12
Rot. Bonds3

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

5-[2-(3-fluorophenyl)ethynyl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide (PubChem CID 72711272) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)ethynyl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)ethynyl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide
PubChem CID72711272
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name5-[2-(3-fluorophenyl)ethynyl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide
SMILESCC(C)(O)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C18H17FN2O2/c1-18(2,23)12-21-17(22)16-9-8-14(11-20-16)7-6-13-4-3-5-15(19)10-13/h3-5,8-11,23H,12H2,1-2H3,(H,21,22)
InChIKeyPMJDGBOMLSAHKE-UHFFFAOYSA-N
XLogP2.12
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide?
The IUPAC name of 5-[2-(3-fluorophenyl)ethynyl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide (CID 72711272) is 5-[2-(3-fluorophenyl)ethynyl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[2-(3-fluorophenyl)ethynyl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[2-(3-fluorophenyl)ethynyl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide is CC(C)(O)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1.
What is the InChIKey of 5-[2-(3-fluorophenyl)ethynyl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide?
The InChIKey is PMJDGBOMLSAHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-18(2,23)12-21-17(22)16-9-8-14(11-20-16)7-6-13-4-3-5-15(19)10-13/h3-5,8-11,23H,12H2,1-2H3,(H,21,22).
What are the key properties of 5-[2-(3-fluorophenyl)ethynyl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide?
5-[2-(3-fluorophenyl)ethynyl]-N-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide has a molecular weight of 312.34 g/mol, XLogP of 2.12, 3 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-(2-hydroxy-2-methylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 72711272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).