3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C14H15F3N4O2 — CID 170053755

IUPAC3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)COc1cc(N2CC3CCC(C2)O3)nc2ccnn12
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)8-22-13-5-12(19-11-3-4-18-21(11)13)20-6-9-1-2-10(7-20)23-9/h3-5,9-10H,1-2,6-8H2
InChIKeyYDGUZBSJWQDWRF-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.04
Rot. Bonds3

About 3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 170053755) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID170053755
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFC(F)(F)COc1cc(N2CC3CCC(C2)O3)nc2ccnn12
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)8-22-13-5-12(19-11-3-4-18-21(11)13)20-6-9-1-2-10(7-20)23-9/h3-5,9-10H,1-2,6-8H2
InChIKeyYDGUZBSJWQDWRF-UHFFFAOYSA-N
XLogP2.04
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170053796
(1R,4R)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170053797
8-[7-(2,2,2-Trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 170053798
5-Fluoro-2-(4-{pyrazolo[1,5-a]pyrimidin-5-yloxy}piperidin-1-yl)pyrimidine
CID 163354806
5-Fluoro-4-(4-{pyrazolo[1,5-a]pyrimidin-5-yloxy}piperidin-1-yl)pyrimidine
CID 163356981
4-[2-(3-Iodopyrazolo[1,5-a]pyrimidin-7-yl)oxyethyl]morpholine
CID 129051466
4-(3-Pyrazolo[1,5-a]pyrimidin-5-yloxypropyl)morpholine
CID 172769136
4-(3-Pyrazolo[1,5-a]pyrimidin-7-yloxypropyl)morpholine
CID 172823550
3-{Pyrazolo[1,5-a]pyrimidin-5-yloxy}piperidine
CID 115373003
5-[(3S)-piperidin-3-yl]oxypyrazolo[1,5-a]pyrimidine
CID 115373016
3-{Pyrazolo[1,5-a]pyrimidin-2-yloxy}piperidine
CID 165868243

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 170053755) is 3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane is FC(F)(F)COc1cc(N2CC3CCC(C2)O3)nc2ccnn12.
What is the InChIKey of 3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is YDGUZBSJWQDWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c15-14(16,17)8-22-13-5-12(19-11-3-4-18-21(11)13)20-6-9-1-2-10(7-20)23-9/h3-5,9-10H,1-2,6-8H2.
What are the key properties of 3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 328.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 170053755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).