3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C20H17F3N6O2 — CID 86629371

IUPAC3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=C=Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)10-29-19-16(7-25-29)18(28-8-14-5-6-15(9-28)31-14)26-17(27-19)12-1-3-13(4-2-12)24-11-30/h1-4,7,14-15H,5-6,8-10H2
InChIKeyYEOARSOUBSRKQM-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.39
Rot. Bonds4

About 3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 86629371) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID86629371
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=C=Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)10-29-19-16(7-25-29)18(28-8-14-5-6-15(9-28)31-14)26-17(27-19)12-1-3-13(4-2-12)24-11-30/h1-4,7,14-15H,5-6,8-10H2
InChIKeyYEOARSOUBSRKQM-UHFFFAOYSA-N
XLogP3.39
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 86629371) is 3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is O=C=Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1.
What is the InChIKey of 3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is YEOARSOUBSRKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c21-20(22,23)10-29-19-16(7-25-29)18(28-8-14-5-6-15(9-28)31-14)26-17(27-19)12-1-3-13(4-2-12)24-11-30/h1-4,7,14-15H,5-6,8-10H2.
What are the key properties of 3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 430.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-isocyanatophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 86629371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).