1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one

C24H20F3N3O2 — CID 164856540

IUPAC1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one
SMILESCc1cc(OCc2cnc(C(F)(F)F)nc2)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C24H20F3N3O2/c1-16-10-21(32-15-20-12-28-23(29-13-20)24(25,26)27)11-22(31)30(16)14-19-8-6-18(7-9-19)5-4-17-2-3-17/h6-13,17H,2-3,14-15H2,1H3
InChIKeyZHRCXAMIKXYCAZ-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.35
Rot. Bonds5

About 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one

1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one (PubChem CID 164856540) has the molecular formula C24H20F3N3O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one
PubChem CID164856540
Molecular FormulaC24H20F3N3O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one
SMILESCc1cc(OCc2cnc(C(F)(F)F)nc2)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C24H20F3N3O2/c1-16-10-21(32-15-20-12-28-23(29-13-20)24(25,26)27)11-22(31)30(16)14-19-8-6-18(7-9-19)5-4-17-2-3-17/h6-13,17H,2-3,14-15H2,1H3
InChIKeyZHRCXAMIKXYCAZ-UHFFFAOYSA-N
XLogP4.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one?
The IUPAC name of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one (CID 164856540) is 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one.
What is the SMILES notation for 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one?
The canonical SMILES for 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one is Cc1cc(OCc2cnc(C(F)(F)F)nc2)cc(=O)n1Cc1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one?
The InChIKey is ZHRCXAMIKXYCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2/c1-16-10-21(32-15-20-12-28-23(29-13-20)24(25,26)27)11-22(31)30(16)14-19-8-6-18(7-9-19)5-4-17-2-3-17/h6-13,17H,2-3,14-15H2,1H3.
What are the key properties of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one?
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one has a molecular weight of 439.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]pyridin-2-one is sourced from PubChem (CID 164856540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).