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

C27H24F4N8O — CID 71452980

IUPAC3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine
SMILESC[C@@H]1CN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)C[C@H](C)O1
InChIInChI=1S/C27H24F4N8O/c1-15-13-38(14-16(2)40-15)24-11-32-21-9-18(27(29,30)31)10-22(26(21)34-24)33-12-25-36-35-23-8-7-20(37-39(23)25)17-3-5-19(28)6-4-17/h3-11,15-16,33H,12-14H2,1-2H3/t15-,16+
InChIKeyUVSVUCYFPJBDIT-IYBDPMFKSA-N
MW552.54 g/mol
LogP5.12
Rot. Bonds5

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

3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine (PubChem CID 71452980) has the molecular formula C27H24F4N8O and a molecular weight of 552.54 g/mol. Its IUPAC name is 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine.

Molecular Properties

Compound Name3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine
PubChem CID71452980
Molecular FormulaC27H24F4N8O
Molecular Weight552.54 g/mol
Exact Mass552.20
IUPAC Name3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine
SMILESC[C@@H]1CN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)C[C@H](C)O1
InChIInChI=1S/C27H24F4N8O/c1-15-13-38(14-16(2)40-15)24-11-32-21-9-18(27(29,30)31)10-22(26(21)34-24)33-12-25-36-35-23-8-7-20(37-39(23)25)17-3-5-19(28)6-4-17/h3-11,15-16,33H,12-14H2,1-2H3/t15-,16+
InChIKeyUVSVUCYFPJBDIT-IYBDPMFKSA-N
XLogP5.12
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine?
The IUPAC name of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine (CID 71452980) is 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine.
What is the SMILES notation for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine?
The canonical SMILES for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine is C[C@@H]1CN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)C[C@H](C)O1.
What is the InChIKey of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine?
The InChIKey is UVSVUCYFPJBDIT-IYBDPMFKSA-N. The full InChI is InChI=1S/C27H24F4N8O/c1-15-13-38(14-16(2)40-15)24-11-32-21-9-18(27(29,30)31)10-22(26(21)34-24)33-12-25-36-35-23-8-7-20(37-39(23)25)17-3-5-19(28)6-4-17/h3-11,15-16,33H,12-14H2,1-2H3/t15-,16+.
What are the key properties of 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine?
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine has a molecular weight of 552.54 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-7-(trifluoromethyl)quinoxalin-5-amine is sourced from PubChem (CID 71452980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).