1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one

C19H17FN2O — CID 53493628

IUPAC1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one
SMILESCC1(C)CC(=O)N(c2ccc(C#Cc3cccc(F)c3)cn2)C1
InChIInChI=1S/C19H17FN2O/c1-19(2)11-18(23)22(13-19)17-9-8-15(12-21-17)7-6-14-4-3-5-16(20)10-14/h3-5,8-10,12H,11,13H2,1-2H3
InChIKeyDIZWSOBUDULKCT-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.38
Rot. Bonds1

About 1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one

1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one (PubChem CID 53493628) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one
PubChem CID53493628
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one
SMILESCC1(C)CC(=O)N(c2ccc(C#Cc3cccc(F)c3)cn2)C1
InChIInChI=1S/C19H17FN2O/c1-19(2)11-18(23)22(13-19)17-9-8-15(12-21-17)7-6-14-4-3-5-16(20)10-14/h3-5,8-10,12H,11,13H2,1-2H3
InChIKeyDIZWSOBUDULKCT-UHFFFAOYSA-N
XLogP3.38
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.38
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 1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one?
The IUPAC name of 1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one (CID 53493628) is 1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one is CC1(C)CC(=O)N(c2ccc(C#Cc3cccc(F)c3)cn2)C1.
What is the InChIKey of 1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one?
The InChIKey is DIZWSOBUDULKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O/c1-19(2)11-18(23)22(13-19)17-9-8-15(12-21-17)7-6-14-4-3-5-16(20)10-14/h3-5,8-10,12H,11,13H2,1-2H3.
What are the key properties of 1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one?
1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one has a molecular weight of 308.36 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 53493628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).