[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone

C18H15FN2O — CID 70789103

IUPAC[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CCCC1
InChIInChI=1S/C18H15FN2O/c19-16-5-3-4-14(12-16)6-7-15-8-9-17(20-13-15)18(22)21-10-1-2-11-21/h3-5,8-9,12-13H,1-2,10-11H2
InChIKeyZHVSIUWSEDRRPW-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.86
Rot. Bonds1

About [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone

[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 70789103) has the molecular formula C18H15FN2O and a molecular weight of 294.33 g/mol. Its IUPAC name is [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID70789103
Molecular FormulaC18H15FN2O
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CCCC1
InChIInChI=1S/C18H15FN2O/c19-16-5-3-4-14(12-16)6-7-15-8-9-17(20-13-15)18(22)21-10-1-2-11-21/h3-5,8-9,12-13H,1-2,10-11H2
InChIKeyZHVSIUWSEDRRPW-UHFFFAOYSA-N
XLogP2.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.86
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]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone (CID 70789103) is [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CCCC1.
What is the InChIKey of [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZHVSIUWSEDRRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O/c19-16-5-3-4-14(12-16)6-7-15-8-9-17(20-13-15)18(22)21-10-1-2-11-21/h3-5,8-9,12-13H,1-2,10-11H2.
What are the key properties of [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone?
[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 294.33 g/mol, XLogP of 2.86, 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]-2-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 70789103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).