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

C15H17F3N4O2 — CID 156549075

IUPAC5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
SMILESO=C(O)C1CC12CN(c1cc(C(F)(F)F)nc(N3CCCC3)n1)C2
InChIInChI=1S/C15H17F3N4O2/c16-15(17,18)10-5-11(20-13(19-10)21-3-1-2-4-21)22-7-14(8-22)6-9(14)12(23)24/h5,9H,1-4,6-8H2,(H,23,24)
InChIKeyKOGPCHFKZVTZCR-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.01
Rot. Bonds3

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

5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid (PubChem CID 156549075) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
PubChem CID156549075
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
SMILESO=C(O)C1CC12CN(c1cc(C(F)(F)F)nc(N3CCCC3)n1)C2
InChIInChI=1S/C15H17F3N4O2/c16-15(17,18)10-5-11(20-13(19-10)21-3-1-2-4-21)22-7-14(8-22)6-9(14)12(23)24/h5,9H,1-4,6-8H2,(H,23,24)
InChIKeyKOGPCHFKZVTZCR-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ketohexokinase inhibitor 1
CID 129278694
US10174007, Example 5
CID 129278758
methyl 2-(rel-(1R,5S,6r)-3-(2-((S)-2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl)acetate
CID 129303147
US10174007, Example 6
CID 129278511
US11634410, Example 47
CID 129303148
US11634410, Example 28
CID 129309718
US10988463, Example 39
CID 142773166
US10988463, Example 28
CID 142773170
US10988463, Example 47
CID 142773171
US10988463, Example 22
CID 142773185
US10787438, Example 6
CID 155921952
US11634410, Example 19
CID 168300305

Frequently Asked Questions

What is the IUPAC name of 5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The IUPAC name of 5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid (CID 156549075) is 5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid.
What is the SMILES notation for 5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The canonical SMILES for 5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid is O=C(O)C1CC12CN(c1cc(C(F)(F)F)nc(N3CCCC3)n1)C2.
What is the InChIKey of 5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The InChIKey is KOGPCHFKZVTZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c16-15(17,18)10-5-11(20-13(19-10)21-3-1-2-4-21)22-7-14(8-22)6-9(14)12(23)24/h5,9H,1-4,6-8H2,(H,23,24).
What are the key properties of 5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
5-[2-pyrrolidin-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 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid is sourced from PubChem (CID 156549075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).