6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

C12H12F3N3O3 — CID 90416346

IUPAC6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2CC(Oc3cnc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)9-3-17-10(4-16-9)21-8-2-6-1-7(8)18(5-6)11(19)20/h3-4,6-8H,1-2,5H2,(H,19,20)
InChIKeyKGXSLDFWLGMNFQ-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.02
Rot. Bonds2

About 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 90416346) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID90416346
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2CC(Oc3cnc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)9-3-17-10(4-16-9)21-8-2-6-1-7(8)18(5-6)11(19)20/h3-4,6-8H,1-2,5H2,(H,19,20)
InChIKeyKGXSLDFWLGMNFQ-UHFFFAOYSA-N
XLogP2.02
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 90416346) is 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)N1CC2CC(Oc3cnc(C(F)(F)F)cn3)C1C2.
What is the InChIKey of 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KGXSLDFWLGMNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c13-12(14,15)9-3-17-10(4-16-9)21-8-2-6-1-7(8)18(5-6)11(19)20/h3-4,6-8H,1-2,5H2,(H,19,20).
What are the key properties of 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 90416346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).