(3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone

C18H13F3N2O — CID 70789097

IUPAC(3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
SMILESO=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CCC(F)(F)C1
InChIInChI=1S/C18H13F3N2O/c19-15-3-1-2-13(10-15)4-5-14-6-7-16(22-11-14)17(24)23-9-8-18(20,21)12-23/h1-3,6-7,10-11H,8-9,12H2
InChIKeyOYYARLSTLWXYGA-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.10
Rot. Bonds1

About (3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone

(3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone (PubChem CID 70789097) has the molecular formula C18H13F3N2O and a molecular weight of 330.31 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
PubChem CID70789097
Molecular FormulaC18H13F3N2O
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone
SMILESO=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CCC(F)(F)C1
InChIInChI=1S/C18H13F3N2O/c19-15-3-1-2-13(10-15)4-5-14-6-7-16(22-11-14)17(24)23-9-8-18(20,21)12-23/h1-3,6-7,10-11H,8-9,12H2
InChIKeyOYYARLSTLWXYGA-UHFFFAOYSA-N
XLogP3.10
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.10
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 (3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone (CID 70789097) is (3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone is O=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone?
The InChIKey is OYYARLSTLWXYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O/c19-15-3-1-2-13(10-15)4-5-14-6-7-16(22-11-14)17(24)23-9-8-18(20,21)12-23/h1-3,6-7,10-11H,8-9,12H2.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone has a molecular weight of 330.31 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methanone is sourced from PubChem (CID 70789097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).