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

C14H14F3N3O3 — CID 156549066

IUPAC5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
SMILESO=C(O)C1CC12CN(c1cc(C(F)(F)F)nc(OC3CC3)n1)C2
InChIInChI=1S/C14H14F3N3O3/c15-14(16,17)9-3-10(19-12(18-9)23-7-1-2-7)20-5-13(6-20)4-8(13)11(21)22/h3,7-8H,1-2,4-6H2,(H,21,22)
InChIKeyVXVZHKYBHHJKLV-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.95
Rot. Bonds4

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

5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid (PubChem CID 156549066) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is 5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
PubChem CID156549066
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
SMILESO=C(O)C1CC12CN(c1cc(C(F)(F)F)nc(OC3CC3)n1)C2
InChIInChI=1S/C14H14F3N3O3/c15-14(16,17)9-3-10(19-12(18-9)23-7-1-2-7)20-5-13(6-20)4-8(13)11(21)22/h3,7-8H,1-2,4-6H2,(H,21,22)
InChIKeyVXVZHKYBHHJKLV-UHFFFAOYSA-N
XLogP1.95
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylic acid
CID 156549059
5-[2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
CID 156549062
5-[2-Pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
CID 156549075
5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid
CID 156549976
2-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
CID 163211853
Methyl 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylate
CID 163211860
2-[2-Chloro-6-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[3.3]heptane-6-carboxylic acid
CID 175435485
ethyl 5-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate
CID 175435541
Ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate
CID 175936339

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The IUPAC name of 5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid (CID 156549066) is 5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid.
What is the SMILES notation for 5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The canonical SMILES for 5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid is O=C(O)C1CC12CN(c1cc(C(F)(F)F)nc(OC3CC3)n1)C2.
What is the InChIKey of 5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
The InChIKey is VXVZHKYBHHJKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c15-14(16,17)9-3-10(19-12(18-9)23-7-1-2-7)20-5-13(6-20)4-8(13)11(21)22/h3,7-8H,1-2,4-6H2,(H,21,22).
What are the key properties of 5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid?
5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid has a molecular weight of 329.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclopropyloxy-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.3]hexane-2-carboxylic acid is sourced from PubChem (CID 156549066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).