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

C24H22F3N9S — CID 71449347

IUPAC3-(4-methylpiperazin-1-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cccs6)nn45)c3n2)CC1
InChIInChI=1S/C24H22F3N9S/c1-34-6-8-35(9-7-34)21-13-28-17-11-15(24(25,26)27)12-18(23(17)30-21)29-14-22-32-31-20-5-4-16(33-36(20)22)19-3-2-10-37-19/h2-5,10-13,29H,6-9,14H2,1H3
InChIKeyUOGJGFQTRIZZMD-UHFFFAOYSA-N
MW525.56 g/mol
LogP4.18
Rot. Bonds5

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

3-(4-methylpiperazin-1-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine (PubChem CID 71449347) has the molecular formula C24H22F3N9S and a molecular weight of 525.56 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[(6-thiophen-2-yl-[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-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine
PubChem CID71449347
Molecular FormulaC24H22F3N9S
Molecular Weight525.56 g/mol
Exact Mass525.17
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6cccs6)nn45)c3n2)CC1
InChIInChI=1S/C24H22F3N9S/c1-34-6-8-35(9-7-34)21-13-28-17-11-15(24(25,26)27)12-18(23(17)30-21)29-14-22-32-31-20-5-4-16(33-36(20)22)19-3-2-10-37-19/h2-5,10-13,29H,6-9,14H2,1H3
InChIKeyUOGJGFQTRIZZMD-UHFFFAOYSA-N
XLogP4.18
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(6-thiophen-2-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-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine (CID 71449347) is 3-(4-methylpiperazin-1-yl)-N-[(6-thiophen-2-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-thiophen-2-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-thiophen-2-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(-c6cccs6)nn45)c3n2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine?
The InChIKey is UOGJGFQTRIZZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N9S/c1-34-6-8-35(9-7-34)21-13-28-17-11-15(24(25,26)27)12-18(23(17)30-21)29-14-22-32-31-20-5-4-16(33-36(20)22)19-3-2-10-37-19/h2-5,10-13,29H,6-9,14H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine?
3-(4-methylpiperazin-1-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine has a molecular weight of 525.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-7-(trifluoromethyl)quinoxalin-5-amine is sourced from PubChem (CID 71449347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).