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

C26H24F3N9 — CID 71454729

IUPAC3-(4-methylpiperazin-1-yl)-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccccc6)nn45)c3n2)CC1
InChIInChI=1S/C26H24F3N9/c1-36-9-11-37(12-10-36)23-15-30-20-13-18(26(27,28)29)14-21(25(20)32-23)31-16-24-34-33-22-8-7-19(35-38(22)24)17-5-3-2-4-6-17/h2-8,13-15,31H,9-12,16H2,1H3
InChIKeyBRRVWGRMIMBOOF-UHFFFAOYSA-N
MW519.54 g/mol
LogP4.12
Rot. Bonds5

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

3-(4-methylpiperazin-1-yl)-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine (PubChem CID 71454729) has the molecular formula C26H24F3N9 and a molecular weight of 519.54 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine
PubChem CID71454729
Molecular FormulaC26H24F3N9
Molecular Weight519.54 g/mol
Exact Mass519.21
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccccc6)nn45)c3n2)CC1
InChIInChI=1S/C26H24F3N9/c1-36-9-11-37(12-10-36)23-15-30-20-13-18(26(27,28)29)14-21(25(20)32-23)31-16-24-34-33-22-8-7-19(35-38(22)24)17-5-3-2-4-6-17/h2-8,13-15,31H,9-12,16H2,1H3
InChIKeyBRRVWGRMIMBOOF-UHFFFAOYSA-N
XLogP4.12
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(6-phenyl-[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-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine (CID 71454729) is 3-(4-methylpiperazin-1-yl)-N-[(6-phenyl-[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-phenyl-[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-phenyl-[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(-c6ccccc6)nn45)c3n2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine?
The InChIKey is BRRVWGRMIMBOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N9/c1-36-9-11-37(12-10-36)23-15-30-20-13-18(26(27,28)29)14-21(25(20)32-23)31-16-24-34-33-22-8-7-19(35-38(22)24)17-5-3-2-4-6-17/h2-8,13-15,31H,9-12,16H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine?
3-(4-methylpiperazin-1-yl)-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine has a molecular weight of 519.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine is sourced from PubChem (CID 71454729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).