3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine

C17H17F3N2O2 — CID 123930003

IUPAC3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine
SMILESCOC1=NC(C(C)C)C(OC)=NC1C#Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H17F3N2O2/c1-9(2)15-17(24-4)21-14(16(22-15)23-3)6-5-10-7-12(19)13(20)8-11(10)18/h7-9,14-15H,1-4H3
InChIKeyLNAXTOGDBSACGL-UHFFFAOYSA-N
MW338.33 g/mol
LogP2.95
Rot. Bonds1

About 3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine

3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine (PubChem CID 123930003) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine.

Molecular Properties

Compound Name3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine
PubChem CID123930003
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine
SMILESCOC1=NC(C(C)C)C(OC)=NC1C#Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H17F3N2O2/c1-9(2)15-17(24-4)21-14(16(22-15)23-3)6-5-10-7-12(19)13(20)8-11(10)18/h7-9,14-15H,1-4H3
InChIKeyLNAXTOGDBSACGL-UHFFFAOYSA-N
XLogP2.95
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine?
The IUPAC name of 3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine (CID 123930003) is 3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine.
What is the SMILES notation for 3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine?
The canonical SMILES for 3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine is COC1=NC(C(C)C)C(OC)=NC1C#Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine?
The InChIKey is LNAXTOGDBSACGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-9(2)15-17(24-4)21-14(16(22-15)23-3)6-5-10-7-12(19)13(20)8-11(10)18/h7-9,14-15H,1-4H3.
What are the key properties of 3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine?
3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine has a molecular weight of 338.33 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxy-2-propan-2-yl-5-[2-(2,4,5-trifluorophenyl)ethynyl]-2,5-dihydropyrazine is sourced from PubChem (CID 123930003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).