2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid

C17H21F3N4O2 — CID 163211857

IUPAC2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC3(CC(CC(=O)O)C3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H21F3N4O2/c1-10-2-3-24(10)15-21-12(17(18,19)20)5-13(22-15)23-8-16(9-23)6-11(7-16)4-14(25)26/h5,10-11H,2-4,6-9H2,1H3,(H,25,26)/t10-/m0/s1
InChIKeyJOQSXIWCAVTIAW-JTQLQIEISA-N
MW370.38 g/mol
LogP2.79
Rot. Bonds4

About 2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid

2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid (PubChem CID 163211857) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
PubChem CID163211857
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid
SMILESC[C@H]1CCN1c1nc(N2CC3(CC(CC(=O)O)C3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H21F3N4O2/c1-10-2-3-24(10)15-21-12(17(18,19)20)5-13(22-15)23-8-16(9-23)6-11(7-16)4-14(25)26/h5,10-11H,2-4,6-9H2,1H3,(H,25,26)/t10-/m0/s1
InChIKeyJOQSXIWCAVTIAW-JTQLQIEISA-N
XLogP2.79
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid with MolForge

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Related Compounds

Ketohexokinase inhibitor 1
CID 129278694
US11634410, Example 47
CID 129303148
US10988463, Example 47
CID 142773171
US10988463, Example 22
CID 142773185
US11634410, Example 19
CID 168300305
US11634410, Example 22
CID 168300307
5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylic acid
CID 156549059
US10988463, Example 49
CID 140794817
3-[(3S)-1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propanoic acid
CID 172471718
US20250145619, Example 34
CID 176733137
methyl 2-[(1R,5S)-1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 130204564
acetylene;2-[(1R,5S)-3-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 145344275

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The IUPAC name of 2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid (CID 163211857) is 2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid is C[C@H]1CCN1c1nc(N2CC3(CC(CC(=O)O)C3)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
The InChIKey is JOQSXIWCAVTIAW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-10-2-3-24(10)15-21-12(17(18,19)20)5-13(22-15)23-8-16(9-23)6-11(7-16)4-14(25)26/h5,10-11H,2-4,6-9H2,1H3,(H,25,26)/t10-/m0/s1.
What are the key properties of 2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid?
2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid has a molecular weight of 370.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]acetic acid is sourced from PubChem (CID 163211857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).