(1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C13H13F3N4O2 — CID 170053796

IUPAC(1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)COc1cc(N2C[C@@H]3C[C@H]2CO3)nc2ccnn12
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)7-22-12-4-11(18-10-1-2-17-20(10)12)19-5-9-3-8(19)6-21-9/h1-2,4,8-9H,3,5-7H2/t8-,9-/m0/s1
InChIKeyUKRWNMIVVPMPFX-IUCAKERBSA-N
MW314.27 g/mol
LogP1.65
Rot. Bonds3

About (1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 170053796) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is (1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID170053796
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name(1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)COc1cc(N2C[C@@H]3C[C@H]2CO3)nc2ccnn12
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)7-22-12-4-11(18-10-1-2-17-20(10)12)19-5-9-3-8(19)6-21-9/h1-2,4,8-9H,3,5-7H2/t8-,9-/m0/s1
InChIKeyUKRWNMIVVPMPFX-IUCAKERBSA-N
XLogP1.65
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (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) is (1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is FC(F)(F)COc1cc(N2C[C@@H]3C[C@H]2CO3)nc2ccnn12.
What is the InChIKey of (1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is UKRWNMIVVPMPFX-IUCAKERBSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c14-13(15,16)7-22-12-4-11(18-10-1-2-17-20(10)12)19-5-9-3-8(19)6-21-9/h1-2,4,8-9H,3,5-7H2/t8-,9-/m0/s1.
What are the key properties of (1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 314.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[7-(2,2,2-trifluoroethoxy)pyrazolo[1,5-a]pyrimidin-5-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 170053796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).