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

C14H15F3N4O2 — CID 170053798

IUPAC8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)COc1cc(N2C3CCC2COC3)nc2ccnn12
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)8-23-13-5-12(19-11-3-4-18-21(11)13)20-9-1-2-10(20)7-22-6-9/h3-5,9-10H,1-2,6-8H2
InChIKeyCMJHBNWJPVWODX-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.04
Rot. Bonds3

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

8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 170053798) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID170053798
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)COc1cc(N2C3CCC2COC3)nc2ccnn12
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)8-23-13-5-12(19-11-3-4-18-21(11)13)20-9-1-2-10(20)7-22-6-9/h3-5,9-10H,1-2,6-8H2
InChIKeyCMJHBNWJPVWODX-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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Frequently Asked Questions

What is the IUPAC name of 8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane (CID 170053798) is 8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane is FC(F)(F)COc1cc(N2C3CCC2COC3)nc2ccnn12.
What is the InChIKey of 8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is CMJHBNWJPVWODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c15-14(16,17)8-23-13-5-12(19-11-3-4-18-21(11)13)20-9-1-2-10(20)7-22-6-9/h3-5,9-10H,1-2,6-8H2.
What are the key properties of 8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane?
8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-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 8-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 170053798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).