6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

C12H12F3N3O2 — CID 174206895

IUPAC6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC(c3cnc(C(F)(F)F)nc3)C2)C1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)9-16-3-8(4-17-9)7-1-11(2-7)5-18(6-11)10(19)20/h3-4,7H,1-2,5-6H2,(H,19,20)
InChIKeyJQVVGRZWSAKATR-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.35
Rot. Bonds1

About 6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 174206895) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID174206895
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESO=C(O)N1CC2(CC(c3cnc(C(F)(F)F)nc3)C2)C1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)9-16-3-8(4-17-9)7-1-11(2-7)5-18(6-11)10(19)20/h3-4,7H,1-2,5-6H2,(H,19,20)
InChIKeyJQVVGRZWSAKATR-UHFFFAOYSA-N
XLogP2.35
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-(2-methylpyrimidin-5-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 177160618
6-[3-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 158356858
[6-[(4-methylsulfinylphenyl)methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084058
6-(4-bromopyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 71239827
6-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 176895601
[3-[6-[[1-(trifluoromethyl)cyclopropyl]methylamino]-3-pyridinyl]azetidin-1-yl]-[6-[6-(trifluoromethyl)-3-pyridinyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084037
2-[6-(trifluoromethyl)-2-pyridinyl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 151423212
(4S)-4-[3-oxo-3-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]propyl]oxolan-2-one
CID 165062327
tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171533050
7-[4-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohexyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907238
2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 166071261
6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 155092985

Frequently Asked Questions

What is the IUPAC name of 6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 174206895) is 6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is O=C(O)N1CC2(CC(c3cnc(C(F)(F)F)nc3)C2)C1.
What is the InChIKey of 6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is JQVVGRZWSAKATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c13-12(14,15)9-16-3-8(4-17-9)7-1-11(2-7)5-18(6-11)10(19)20/h3-4,7H,1-2,5-6H2,(H,19,20).
What are the key properties of 6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 174206895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).