5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid

C15H16F4N4O2 — CID 156549062

IUPAC5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
SMILESC[C@H]1C(F)CN1c1nc(N2CC3(CC3C(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H16F4N4O2/c1-7-9(16)4-23(7)13-20-10(15(17,18)19)2-11(21-13)22-5-14(6-22)3-8(14)12(24)25/h2,7-9H,3-6H2,1H3,(H,24,25)/t7-,8?,9?/m0/s1
InChIKeyZCTBLVJRQHZBHT-UEJVZZJDSA-N
MW360.31 g/mol
LogP1.95
Rot. Bonds3

About 5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid

5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid (PubChem CID 156549062) has the molecular formula C15H16F4N4O2 and a molecular weight of 360.31 g/mol. Its IUPAC name is 5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
PubChem CID156549062
Molecular FormulaC15H16F4N4O2
Molecular Weight360.31 g/mol
Exact Mass360.12
IUPAC Name5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
SMILESC[C@H]1C(F)CN1c1nc(N2CC3(CC3C(=O)O)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H16F4N4O2/c1-7-9(16)4-23(7)13-20-10(15(17,18)19)2-11(21-13)22-5-14(6-22)3-8(14)12(24)25/h2,7-9H,3-6H2,1H3,(H,24,25)/t7-,8?,9?/m0/s1
InChIKeyZCTBLVJRQHZBHT-UEJVZZJDSA-N
XLogP1.95
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid with MolForge

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Related Compounds

Ketohexokinase inhibitor 1
CID 129278694
US11634410, Example 47
CID 129303148
US10988463, Example 47
CID 142773171
US11634410, Example 19
CID 168300305
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
3-[2-[(2R)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 171392622
2-[1-methyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 154636930
2-[1,5-dimethyl-3-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 154636935
5-[2-Cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
CID 156549066
2-[5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexan-2-yl]acetic acid
CID 156549067

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The IUPAC name of 5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid (CID 156549062) is 5-[2-[(2S)-3-fluoro-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)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid is C[C@H]1C(F)CN1c1nc(N2CC3(CC3C(=O)O)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The InChIKey is ZCTBLVJRQHZBHT-UEJVZZJDSA-N. The full InChI is InChI=1S/C15H16F4N4O2/c1-7-9(16)4-23(7)13-20-10(15(17,18)19)2-11(21-13)22-5-14(6-22)3-8(14)12(24)25/h2,7-9H,3-6H2,1H3,(H,24,25)/t7-,8?,9?/m0/s1.
What are the key properties of 5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid has a molecular weight of 360.31 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid is sourced from PubChem (CID 156549062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).