N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide

C18H17FN2O — CID 53384851

IUPACN-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C18H17FN2O/c1-18(2,3)21-17(22)16-10-9-14(12-20-16)8-7-13-5-4-6-15(19)11-13/h4-6,9-12H,1-3H3,(H,21,22)
InChIKeyJLWSPMKXIJPOLG-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.15
Rot. Bonds1

About N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide

N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide (PubChem CID 53384851) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
PubChem CID53384851
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC NameN-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C18H17FN2O/c1-18(2,3)21-17(22)16-10-9-14(12-20-16)8-7-13-5-4-6-15(19)11-13/h4-6,9-12H,1-3H3,(H,21,22)
InChIKeyJLWSPMKXIJPOLG-UHFFFAOYSA-N
XLogP3.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
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 N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide?
The IUPAC name of N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide (CID 53384851) is N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide?
The canonical SMILES for N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide is CC(C)(C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1.
What is the InChIKey of N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide?
The InChIKey is JLWSPMKXIJPOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-18(2,3)21-17(22)16-10-9-14(12-20-16)8-7-13-5-4-6-15(19)11-13/h4-6,9-12H,1-3H3,(H,21,22).
What are the key properties of N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide?
N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide has a molecular weight of 296.35 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 53384851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).