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

C24H24F3N11 — CID 71456481

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

3-(4-methylpiperazin-1-yl)-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine (PubChem CID 71456481) has the molecular formula C24H24F3N11 and a molecular weight of 523.53 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine.

Molecular Properties

• Compound Name: 3-(4-methylpiperazin-1-yl)-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine
• PubChem CID: 71456481
• Molecular Formula: C24H24F3N11
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.22
• IUPAC Name: 3-(4-methylpiperazin-1-yl)-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine
• SMILES: CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cnn(C)c6)nn45)c3n2)CC1
• InChI: InChI=1S/C24H24F3N11/c1-35-5-7-37(8-6-35)21-12-28-18-9-16(24(25,26)27)10-19(23(18)31-21)29-13-22-33-32-20-4-3-17(34-38(20)22)15-11-30-36(2)14-15/h3-4,9-12,14,29H,5-8,13H2,1-2H3
• InChIKey: XLHSYMKXNVEBSR-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 105.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine (CID 71456481) is 3-(4-methylpiperazin-1-yl)-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine.

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

The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine is CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cnn(C)c6)nn45)c3n2)CC1.

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

The InChIKey is XLHSYMKXNVEBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N11/c1-35-5-7-37(8-6-35)21-12-28-18-9-16(24(25,26)27)10-19(23(18)31-21)29-13-22-33-32-20-4-3-17(34-38(20)22)15-11-30-36(2)14-15/h3-4,9-12,14,29H,5-8,13H2,1-2H3.

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

3-(4-methylpiperazin-1-yl)-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine has a molecular weight of 523.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)-N-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine is sourced from PubChem (CID 71456481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).