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

C13H15F3N4O2 — CID 118939884

IUPAC3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C2CC(Nc3cnc(C(F)(F)F)cn3)C(C2)N1C(=O)O
InChIInChI=1S/C13H15F3N4O2/c1-6-7-2-8(9(3-7)20(6)12(21)22)19-11-5-17-10(4-18-11)13(14,15)16/h4-9H,2-3H2,1H3,(H,18,19)(H,21,22)
InChIKeyVVWXORGSNSBQGJ-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.44
Rot. Bonds2

About 3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid

3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 118939884) has the molecular formula C13H15F3N4O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is 3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID118939884
Molecular FormulaC13H15F3N4O2
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC Name3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C2CC(Nc3cnc(C(F)(F)F)cn3)C(C2)N1C(=O)O
InChIInChI=1S/C13H15F3N4O2/c1-6-7-2-8(9(3-7)20(6)12(21)22)19-11-5-17-10(4-18-11)13(14,15)16/h4-9H,2-3H2,1H3,(H,18,19)(H,21,22)
InChIKeyVVWXORGSNSBQGJ-UHFFFAOYSA-N
XLogP2.44
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 118939884) is 3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC1C2CC(Nc3cnc(C(F)(F)F)cn3)C(C2)N1C(=O)O.
What is the InChIKey of 3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VVWXORGSNSBQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2/c1-6-7-2-8(9(3-7)20(6)12(21)22)19-11-5-17-10(4-18-11)13(14,15)16/h4-9H,2-3H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid?
3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 316.28 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 118939884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).