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

C38H36F2N6O2 — CID 159560740

IUPAC3-[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
SMILESCN1C(=O)C(c2ncc(C#Cc3ccc(F)cc3)cn2)CC1(C)C.CN1C(=O)C(c2ncc(C#Cc3cccc(F)c3)cn2)CC1(C)C
InChIInChI=1S/2C19H18FN3O/c1-19(2)10-16(18(24)23(19)3)17-21-11-14(12-22-17)5-4-13-6-8-15(20)9-7-13;1-19(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/h6-9,11-12,16H,10H2,1-3H3;4-6,9,11-12,16H,10H2,1-3H3
InChIKeyMGOVAMAYQVJQIQ-UHFFFAOYSA-N
MW646.74 g/mol
LogP5.48
Rot. Bonds2

About 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

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 (PubChem CID 159560740) has the molecular formula C38H36F2N6O2 and a molecular weight of 646.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID159560740
Molecular FormulaC38H36F2N6O2
Molecular Weight646.74 g/mol
Exact Mass646.29
IUPAC Name3-[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
SMILESCN1C(=O)C(c2ncc(C#Cc3ccc(F)cc3)cn2)CC1(C)C.CN1C(=O)C(c2ncc(C#Cc3cccc(F)c3)cn2)CC1(C)C
InChIInChI=1S/2C19H18FN3O/c1-19(2)10-16(18(24)23(19)3)17-21-11-14(12-22-17)5-4-13-6-8-15(20)9-7-13;1-19(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/h6-9,11-12,16H,10H2,1-3H3;4-6,9,11-12,16H,10H2,1-3H3
InChIKeyMGOVAMAYQVJQIQ-UHFFFAOYSA-N
XLogP5.48
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;3-[5-[2-(4-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one with MolForge

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Related Compounds

3-[5-[2-(3-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one
CID 70925537
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
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
N-tert-butyl-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide;N-tert-butyl-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyrimidine-2-carboxamide
CID 159781821
3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one
CID 67509946
1-[3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one
CID 53494162
(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
(3R,3aS,6aS)-3-[[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-2-one
CID 70978933
N-tert-butyl-3-fluoro-5-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide;N-tert-butyl-3-fluoro-5-[2-(4-fluorophenyl)ethynyl]-N-methylpyridine-2-carboxamide
CID 158455279

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C(c2ncc(C#Cc3ccc(F)cc3)cn2)CC1(C)C.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;3-[5-[2-(4-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one?
The InChIKey is MGOVAMAYQVJQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18FN3O/c1-19(2)10-16(18(24)23(19)3)17-21-11-14(12-22-17)5-4-13-6-8-15(20)9-7-13;1-19(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/h6-9,11-12,16H,10H2,1-3H3;4-6,9,11-12,16H,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-(4-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;3-[5-[2-(4-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one has a molecular weight of 646.74 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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;3-[5-[2-(4-fluorophenyl)ethynyl]pyrimidin-2-yl]-1,5,5-trimethylpyrrolidin-2-one is sourced from PubChem (CID 159560740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).