[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone

C23H17FN2O2 — CID 70789078

IUPAC[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone
SMILESO=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CC(O)(c2ccccc2)C1
InChIInChI=1S/C23H17FN2O2/c24-20-8-4-5-17(13-20)9-10-18-11-12-21(25-14-18)22(27)26-15-23(28,16-26)19-6-2-1-3-7-19/h1-8,11-14,28H,15-16H2
InChIKeyIKIJTODZNJMBQK-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.96
Rot. Bonds2

About [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone

[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone (PubChem CID 70789078) has the molecular formula C23H17FN2O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone
PubChem CID70789078
Molecular FormulaC23H17FN2O2
Molecular Weight372.40 g/mol
Exact Mass372.13
IUPAC Name[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone
SMILESO=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CC(O)(c2ccccc2)C1
InChIInChI=1S/C23H17FN2O2/c24-20-8-4-5-17(13-20)9-10-18-11-12-21(25-14-18)22(27)26-15-23(28,16-26)19-6-2-1-3-7-19/h1-8,11-14,28H,15-16H2
InChIKeyIKIJTODZNJMBQK-UHFFFAOYSA-N
XLogP2.96
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
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]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone?
The IUPAC name of [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone (CID 70789078) is [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone.
What is the SMILES notation for [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone?
The canonical SMILES for [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone is O=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CC(O)(c2ccccc2)C1.
What is the InChIKey of [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone?
The InChIKey is IKIJTODZNJMBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O2/c24-20-8-4-5-17(13-20)9-10-18-11-12-21(25-14-18)22(27)26-15-23(28,16-26)19-6-2-1-3-7-19/h1-8,11-14,28H,15-16H2.
What are the key properties of [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone?
[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone has a molecular weight of 372.40 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-(3-hydroxy-3-phenylazetidin-1-yl)methanone is sourced from PubChem (CID 70789078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).