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

C20H20F3N9 — CID 71451155

IUPAC3-(4-methylpiperazin-1-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn45)c3n2)CC1
InChIInChI=1S/C20H20F3N9/c1-30-5-7-31(8-6-30)17-11-24-14-9-13(20(21,22)23)10-15(19(14)27-17)25-12-18-29-28-16-3-2-4-26-32(16)18/h2-4,9-11,25H,5-8,12H2,1H3
InChIKeySZZQLORUXBEDRG-UHFFFAOYSA-N
MW443.44 g/mol
LogP2.45
Rot. Bonds4

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

3-(4-methylpiperazin-1-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine (PubChem CID 71451155) has the molecular formula C20H20F3N9 and a molecular weight of 443.44 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine
PubChem CID71451155
Molecular FormulaC20H20F3N9
Molecular Weight443.44 g/mol
Exact Mass443.18
IUPAC Name3-(4-methylpiperazin-1-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn45)c3n2)CC1
InChIInChI=1S/C20H20F3N9/c1-30-5-7-31(8-6-30)17-11-24-14-9-13(20(21,22)23)10-15(19(14)27-17)25-12-18-29-28-16-3-2-4-26-32(16)18/h2-4,9-11,25H,5-8,12H2,1H3
InChIKeySZZQLORUXBEDRG-UHFFFAOYSA-N
XLogP2.45
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 52.45
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-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine (CID 71451155) is 3-(4-methylpiperazin-1-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine is CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn45)c3n2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine?
The InChIKey is SZZQLORUXBEDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N9/c1-30-5-7-31(8-6-30)17-11-24-14-9-13(20(21,22)23)10-15(19(14)27-17)25-12-18-29-28-16-3-2-4-26-32(16)18/h2-4,9-11,25H,5-8,12H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine?
3-(4-methylpiperazin-1-yl)-N-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine has a molecular weight of 443.44 g/mol, XLogP of 2.45, 4 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-([1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-7-(trifluoromethyl)quinoxalin-5-amine is sourced from PubChem (CID 71451155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).