5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid

C15H17F3N4O2 — CID 156549976

IUPAC5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
SMILESC[C@H]1CCN1c1nc(N2CC3(CC3C(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N4O2/c1-8-2-3-22(8)13-19-10(15(16,17)18)4-11(20-13)21-6-14(7-21)5-9(14)12(23)24/h4,8-9H,2-3,5-7H2,1H3,(H,23,24)/t8-,9?/m0/s1
InChIKeyASIXOAXMKKMJFW-IENPIDJESA-N
MW342.32 g/mol
LogP2.00
Rot. Bonds3

About 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid

5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid (PubChem CID 156549976) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
PubChem CID156549976
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
SMILESC[C@H]1CCN1c1nc(N2CC3(CC3C(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N4O2/c1-8-2-3-22(8)13-19-10(15(16,17)18)4-11(20-13)21-6-14(7-21)5-9(14)12(23)24/h4,8-9H,2-3,5-7H2,1H3,(H,23,24)/t8-,9?/m0/s1
InChIKeyASIXOAXMKKMJFW-IENPIDJESA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The IUPAC name of 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid (CID 156549976) is 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid is C[C@H]1CCN1c1nc(N2CC3(CC3C(=O)O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The InChIKey is ASIXOAXMKKMJFW-IENPIDJESA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-8-2-3-22(8)13-19-10(15(16,17)18)4-11(20-13)21-6-14(7-21)5-9(14)12(23)24/h4,8-9H,2-3,5-7H2,1H3,(H,23,24)/t8-,9?/m0/s1.
What are the key properties of 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid has a molecular weight of 342.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid is sourced from PubChem (CID 156549976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).