N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine

C27H24F4N8O — CID 71449348

About N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine

N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine (PubChem CID 71449348) has the molecular formula C27H24F4N8O and a molecular weight of 552.54 g/mol. Its IUPAC name is N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine.

Molecular Properties

• Compound Name: N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine
• PubChem CID: 71449348
• Molecular Formula: C27H24F4N8O
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.20
• IUPAC Name: N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine
• SMILES: COC1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1
• InChI: InChI=1S/C27H24F4N8O/c1-40-19-8-10-38(11-9-19)24-14-32-21-12-17(27(29,30)31)13-22(26(21)34-24)33-15-25-36-35-23-7-6-20(37-39(23)25)16-2-4-18(28)5-3-16/h2-7,12-14,19,33H,8-11,15H2,1H3
• InChIKey: OXHCVVKWURVAEF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine?

The IUPAC name of N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine (CID 71449348) is N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine.

What is the SMILES notation for N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine?

The canonical SMILES for N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine is COC1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1.

What is the InChIKey of N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine?

The InChIKey is OXHCVVKWURVAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N8O/c1-40-19-8-10-38(11-9-19)24-14-32-21-12-17(27(29,30)31)13-22(26(21)34-24)33-15-25-36-35-23-7-6-20(37-39(23)25)16-2-4-18(28)5-3-16/h2-7,12-14,19,33H,8-11,15H2,1H3.

What are the key properties of N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine?

N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine has a molecular weight of 552.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methoxypiperidin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine is sourced from PubChem (CID 71449348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).