3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C15H17F3N4O2 — CID 171392622

IUPAC3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESC[C@@H]1CCN1c1nc(N2CC3C(C2)C3C(=O)O)cc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N4O2/c1-7-2-3-22(7)14-19-10(15(16,17)18)4-11(20-14)21-5-8-9(6-21)12(8)13(23)24/h4,7-9,12H,2-3,5-6H2,1H3,(H,23,24)/t7-,8?,9?,12?/m1/s1
InChIKeyBPTKJEUZHYNHER-SNYNKORZSA-N
MW342.32 g/mol
LogP1.86
Rot. Bonds3

About 3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 171392622) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID171392622
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESC[C@@H]1CCN1c1nc(N2CC3C(C2)C3C(=O)O)cc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N4O2/c1-7-2-3-22(7)14-19-10(15(16,17)18)4-11(20-14)21-5-8-9(6-21)12(8)13(23)24/h4,7-9,12H,2-3,5-6H2,1H3,(H,23,24)/t7-,8?,9?,12?/m1/s1
InChIKeyBPTKJEUZHYNHER-SNYNKORZSA-N
XLogP1.86
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 171392622) is 3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is C[C@@H]1CCN1c1nc(N2CC3C(C2)C3C(=O)O)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is BPTKJEUZHYNHER-SNYNKORZSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-7-2-3-22(7)14-19-10(15(16,17)18)4-11(20-14)21-5-8-9(6-21)12(8)13(23)24/h4,7-9,12H,2-3,5-6H2,1H3,(H,23,24)/t7-,8?,9?,12?/m1/s1.
What are the key properties of 3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 342.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 171392622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).