1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid

C46H36F10N10O6 — CID 173064359

About 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid

1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 173064359) has the molecular formula C46H36F10N10O6 and a molecular weight of 1014.84 g/mol. Its IUPAC name is 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 173064359
• Molecular Formula: C46H36F10N10O6
• Molecular Weight: 1014.84 g/mol
• Exact Mass: 1014.27
• IUPAC Name: 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cc(Cn2ncc(=O)c3c(F)cccc32)ccc1F)N1CC2CCC1CN2.O=C(c1cc(Cn2ncc(=O)c3cc(F)ccc32)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1
• InChI: InChI=1S/C22H15F5N6O2.C22H20F2N4O2.C2HF3O2/c23-13-2-4-17-15(8-13)18(34)9-28-33(17)10-12-1-3-16(24)14(7-12)20(35)31-5-6-32-19(11-31)29-30-21(32)22(25,26)27;23-17-7-4-13(8-16(17)22(30)27-12-14-5-6-15(27)9-25-14)11-28-19-3-1-2-18(24)21(19)20(29)10-26-28;3-2(4,5)1(6)7/h1-4,7-9H,5-6,10-11H2;1-4,7-8,10,14-15,25H,5-6,9,11-12H2;(H,6,7)
• InChIKey: UKWNWTLKRUZAHP-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 190.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.84
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid (CID 173064359) is 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(Cn2ncc(=O)c3c(F)cccc32)ccc1F)N1CC2CCC1CN2.O=C(c1cc(Cn2ncc(=O)c3cc(F)ccc32)ccc1F)N1CCn2c(nnc2C(F)(F)F)C1.

What is the InChIKey of 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is UKWNWTLKRUZAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N6O2.C22H20F2N4O2.C2HF3O2/c23-13-2-4-17-15(8-13)18(34)9-28-33(17)10-12-1-3-16(24)14(7-12)20(35)31-5-6-32-19(11-31)29-30-21(32)22(25,26)27;23-17-7-4-13(8-16(17)22(30)27-12-14-5-6-15(27)9-25-14)11-28-19-3-1-2-18(24)21(19)20(29)10-26-28;3-2(4,5)1(6)7/h1-4,7-9H,5-6,10-11H2;1-4,7-8,10,14-15,25H,5-6,9,11-12H2;(H,6,7).

What are the key properties of 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid?

1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 1014.84 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173064359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).