1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone

C27H23F4N9O — CID 71452979

IUPAC1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1
InChIInChI=1S/C27H23F4N9O/c1-16(41)38-8-10-39(11-9-38)24-14-32-21-12-18(27(29,30)31)13-22(26(21)34-24)33-15-25-36-35-23-7-6-20(37-40(23)25)17-2-4-19(28)5-3-17/h2-7,12-14,33H,8-11,15H2,1H3
InChIKeyVBLYFELQWPIKAY-UHFFFAOYSA-N
MW565.54 g/mol
LogP4.17
Rot. Bonds5

About 1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone

1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone (PubChem CID 71452979) has the molecular formula C27H23F4N9O and a molecular weight of 565.54 g/mol. Its IUPAC name is 1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone
PubChem CID71452979
Molecular FormulaC27H23F4N9O
Molecular Weight565.54 g/mol
Exact Mass565.20
IUPAC Name1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1
InChIInChI=1S/C27H23F4N9O/c1-16(41)38-8-10-39(11-9-38)24-14-32-21-12-18(27(29,30)31)13-22(26(21)34-24)33-15-25-36-35-23-7-6-20(37-40(23)25)17-2-4-19(28)5-3-17/h2-7,12-14,33H,8-11,15H2,1H3
InChIKeyVBLYFELQWPIKAY-UHFFFAOYSA-N
XLogP4.17
TPSA104.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone (CID 71452979) is 1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5ccc(-c6ccc(F)cc6)nn45)c3n2)CC1.
What is the InChIKey of 1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is VBLYFELQWPIKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N9O/c1-16(41)38-8-10-39(11-9-38)24-14-32-21-12-18(27(29,30)31)13-22(26(21)34-24)33-15-25-36-35-23-7-6-20(37-40(23)25)17-2-4-19(28)5-3-17/h2-7,12-14,33H,8-11,15H2,1H3.
What are the key properties of 1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone?
1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 565.54 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71452979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).