3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one

C19H18FN3O — CID 70925537

IUPAC3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
SMILESCN1C(=O)C(c2ncc(C#Cc3cccc(F)c3)cn2)CC1(C)C
InChIInChI=1S/C19H18FN3O/c1-19(2)10-16(18(24)23(19)3)17-21-11-14(12-22-17)8-7-13-5-4-6-15(20)9-13/h4-6,9,11-12,16H,10H2,1-3H3
InChIKeyBIHSKGYQWXRSGG-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.74
Rot. Bonds1

About 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one

3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one (PubChem CID 70925537) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
PubChem CID70925537
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
SMILESCN1C(=O)C(c2ncc(C#Cc3cccc(F)c3)cn2)CC1(C)C
InChIInChI=1S/C19H18FN3O/c1-19(2)10-16(18(24)23(19)3)17-21-11-14(12-22-17)8-7-13-5-4-6-15(20)9-13/h4-6,9,11-12,16H,10H2,1-3H3
InChIKeyBIHSKGYQWXRSGG-UHFFFAOYSA-N
XLogP2.74
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one;3-[5-[2-(4-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
CID 159560740
1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one
CID 159333721
(3S,3aR,6aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
CID 70925641
6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one
CID 53494298
3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one
CID 67509946
(3S)-3-(3-fluoro-5-iodo-2-pyridinyl)-1,5,5-trimethylpyrrolidin-2-one
CID 70925721
(3S,3aR)-3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1-methyl-3,3a,4,5-tetrahydrocyclopenta[b]pyrrol-2-one
CID 70925642
2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-5-[2-(3-fluorophenyl)ethynyl]pyrimidine
CID 141426056
6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one;6-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one
CID 160777512
3-cyclobutyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide
CID 89478605
5-[2-(3-fluorophenyl)ethynyl]-2-[(1S,3S)-3-methylcyclopentyl]pyridine
CID 70979688
5-[2-(3-fluorophenyl)ethynyl]-N,N-dimethylpyridine-2-carboxamide
CID 70789088

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one?
The IUPAC name of 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one (CID 70925537) is 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one.
What is the SMILES notation for 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one?
The canonical SMILES for 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one is CN1C(=O)C(c2ncc(C#Cc3cccc(F)c3)cn2)CC1(C)C.
What is the InChIKey of 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one?
The InChIKey is BIHSKGYQWXRSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-19(2)10-16(18(24)23(19)3)17-21-11-14(12-22-17)8-7-13-5-4-6-15(20)9-13/h4-6,9,11-12,16H,10H2,1-3H3.
What are the key properties of 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one?
3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one has a molecular weight of 323.37 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 70925537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).