[4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol

C27H24F4N4O3 — CID 169023579

About [4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol

[4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol (PubChem CID 169023579) has the molecular formula C27H24F4N4O3 and a molecular weight of 528.51 g/mol. Its IUPAC name is [4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol.

Molecular Properties

• Compound Name: [4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol
• PubChem CID: 169023579
• Molecular Formula: C27H24F4N4O3
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.18
• IUPAC Name: [4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol
• SMILES: Nc1nccn2c(C34CCC(CO)(CC3)OC4)nc(-c3ccc(Oc4cccc(C(F)(F)F)c4F)cc3)c12
• InChI: InChI=1S/C27H24F4N4O3/c28-20-18(27(29,30)31)2-1-3-19(20)38-17-6-4-16(5-7-17)21-22-23(32)33-12-13-35(22)24(34-21)25-8-10-26(14-36,11-9-25)37-15-25/h1-7,12-13,36H,8-11,14-15H2,(H2,32,33)
• InChIKey: GKQIKVOGZCVKJF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 94.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol?

The IUPAC name of [4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol (CID 169023579) is [4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol.

What is the SMILES notation for [4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol?

The canonical SMILES for [4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol is Nc1nccn2c(C34CCC(CO)(CC3)OC4)nc(-c3ccc(Oc4cccc(C(F)(F)F)c4F)cc3)c12.

What is the InChIKey of [4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol?

The InChIKey is GKQIKVOGZCVKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O3/c28-20-18(27(29,30)31)2-1-3-19(20)38-17-6-4-16(5-7-17)21-22-23(32)33-12-13-35(22)24(34-21)25-8-10-26(14-36,11-9-25)37-15-25/h1-7,12-13,36H,8-11,14-15H2,(H2,32,33).

What are the key properties of [4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol?

[4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol has a molecular weight of 528.51 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-amino-1-[4-[2-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol is sourced from PubChem (CID 169023579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).