3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C15H13F6N5O3 — CID 175784176

IUPAC3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1nc(-c2ccc(N3CC4CC(C3)N4)nc2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H12F3N5O.C2HF3O2/c14-13(15,16)12-19-11(20-22-12)7-1-2-10(17-4-7)21-5-8-3-9(6-21)18-8;3-2(4,5)1(6)7/h1-2,4,8-9,18H,3,5-6H2;(H,6,7)
InChIKeyWPUDJFNKFITITN-UHFFFAOYSA-N
MW425.29 g/mol
LogP2.33
Rot. Bonds2

About 3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 175784176) has the molecular formula C15H13F6N5O3 and a molecular weight of 425.29 g/mol. Its IUPAC name is 3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID175784176
Molecular FormulaC15H13F6N5O3
Molecular Weight425.29 g/mol
Exact Mass425.09
IUPAC Name3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1nc(-c2ccc(N3CC4CC(C3)N4)nc2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H12F3N5O.C2HF3O2/c14-13(15,16)12-19-11(20-22-12)7-1-2-10(17-4-7)21-5-8-3-9(6-21)18-8;3-2(4,5)1(6)7/h1-2,4,8-9,18H,3,5-6H2;(H,6,7)
InChIKeyWPUDJFNKFITITN-UHFFFAOYSA-N
XLogP2.33
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 175784314
cyclobutyl-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 90491592
3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 165130426
cyclohexyl-[3-[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
CID 176862677
3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 159589832
1-(4-fluorophenyl)-4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121073200
tert-butyl 2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 165130455
N-[2-oxo-2-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 90491551
3-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 71780513
3-phenylsulfanyl-1-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 90491597
3-[6-[5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 175784288
N-[4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]phenyl]acetamide
CID 90491564

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 175784176) is 3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is FC(F)(F)c1nc(-c2ccc(N3CC4CC(C3)N4)nc2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is WPUDJFNKFITITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O.C2HF3O2/c14-13(15,16)12-19-11(20-22-12)7-1-2-10(17-4-7)21-5-8-3-9(6-21)18-8;3-2(4,5)1(6)7/h1-2,4,8-9,18H,3,5-6H2;(H,6,7).
What are the key properties of 3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 425.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175784176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).