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

C16H19F3N4O2 — CID 163211853

IUPAC2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
SMILESC[C@H]1CCN1c1nc(N2CC3(CC(C(=O)O)C3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N4O2/c1-9-2-3-23(9)14-20-11(16(17,18)19)4-12(21-14)22-7-15(8-22)5-10(6-15)13(24)25/h4,9-10H,2-3,5-8H2,1H3,(H,24,25)/t9-/m0/s1
InChIKeyXRCXONHVGAHSKA-VIFPVBQESA-N
MW356.35 g/mol
LogP2.39
Rot. Bonds3

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

2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid (PubChem CID 163211853) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
PubChem CID163211853
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
SMILESC[C@H]1CCN1c1nc(N2CC3(CC(C(=O)O)C3)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N4O2/c1-9-2-3-23(9)14-20-11(16(17,18)19)4-12(21-14)22-7-15(8-22)5-10(6-15)13(24)25/h4,9-10H,2-3,5-8H2,1H3,(H,24,25)/t9-/m0/s1
InChIKeyXRCXONHVGAHSKA-VIFPVBQESA-N
XLogP2.39
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid (CID 163211853) is 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid is C[C@H]1CCN1c1nc(N2CC3(CC(C(=O)O)C3)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
The InChIKey is XRCXONHVGAHSKA-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-9-2-3-23(9)14-20-11(16(17,18)19)4-12(21-14)22-7-15(8-22)5-10(6-15)13(24)25/h4,9-10H,2-3,5-8H2,1H3,(H,24,25)/t9-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid?
2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 356.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 163211853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).