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

C26H23F4N9 — CID 71456480

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

N-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine (PubChem CID 71456480) has the molecular formula C26H23F4N9 and a molecular weight of 537.53 g/mol. Its IUPAC name is N-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine.

Molecular Properties

• Compound Name: N-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine
• PubChem CID: 71456480
• Molecular Formula: C26H23F4N9
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine
• SMILES: CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cccc(F)c6)nn45)c3n2)CC1
• InChI: InChI=1S/C26H23F4N9/c1-37-7-9-38(10-8-37)23-14-31-20-12-17(26(28,29)30)13-21(25(20)33-23)32-15-24-35-34-22-6-5-19(36-39(22)24)16-3-2-4-18(27)11-16/h2-6,11-14,32H,7-10,15H2,1H3
• InChIKey: ITUKFAVUAOEAKI-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 87.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine (CID 71456480) is N-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine.

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

The canonical SMILES for N-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine is CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cccc(F)c6)nn45)c3n2)CC1.

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

The InChIKey is ITUKFAVUAOEAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N9/c1-37-7-9-38(10-8-37)23-14-31-20-12-17(26(28,29)30)13-21(25(20)33-23)32-15-24-35-34-22-6-5-19(36-39(22)24)16-3-2-4-18(27)11-16/h2-6,11-14,32H,7-10,15H2,1H3.

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

N-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine has a molecular weight of 537.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-amine is sourced from PubChem (CID 71456480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).