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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Related Compounds

6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 152607660
(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4S,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702467
tert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118939893
6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 150465809
[2-(triazol-2-yl)phenyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90413676
tert-butyl 6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876498
[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90414265
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 175952233
(2-fluoro-6-pyrimidin-2-ylphenyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90414118
[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 126745391
(3-ethoxy-6-methyl-2-pyridinyl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 86270574
[(6R)-6-[(5-fluoro-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 122184044

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).