2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine

C25H28F2N2O3 — CID 170763287

IUPAC2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine
SMILESCN1CCC(F)(F)C1.Cc1cc(OCC=O)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C20H19NO3.C5H9F2N/c1-15-12-19(24-11-10-22)13-20(23)21(15)14-18-8-6-17(7-9-18)5-4-16-2-3-16;1-8-3-2-5(6,7)4-8/h6-10,12-13,16H,2-3,11,14H2,1H3;2-4H2,1H3
InChIKeyGCQDQLMANKGFES-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.50
Rot. Bonds5

About 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine

2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine (PubChem CID 170763287) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine.

Molecular Properties

Compound Name2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine
PubChem CID170763287
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine
SMILESCN1CCC(F)(F)C1.Cc1cc(OCC=O)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C20H19NO3.C5H9F2N/c1-15-12-19(24-11-10-22)13-20(23)21(15)14-18-8-6-17(7-9-18)5-4-16-2-3-16;1-8-3-2-5(6,7)4-8/h6-10,12-13,16H,2-3,11,14H2,1H3;2-4H2,1H3
InChIKeyGCQDQLMANKGFES-UHFFFAOYSA-N
XLogP3.50
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine?
The IUPAC name of 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine (CID 170763287) is 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine.
What is the SMILES notation for 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine?
The canonical SMILES for 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine is CN1CCC(F)(F)C1.Cc1cc(OCC=O)cc(=O)n1Cc1ccc(C#CC2CC2)cc1.
What is the InChIKey of 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine?
The InChIKey is GCQDQLMANKGFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3.C5H9F2N/c1-15-12-19(24-11-10-22)13-20(23)21(15)14-18-8-6-17(7-9-18)5-4-16-2-3-16;1-8-3-2-5(6,7)4-8/h6-10,12-13,16H,2-3,11,14H2,1H3;2-4H2,1H3.
What are the key properties of 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine?
2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine has a molecular weight of 442.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde;3,3-difluoro-1-methylpyrrolidine is sourced from PubChem (CID 170763287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).