6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

C22H19F3N4O4 — CID 166196518

IUPAC6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc2c1CNCC2)c1ccc(=O)n(-c2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O2.C2HF3O2/c25-19-10-9-18(23-24(19)15-6-2-1-3-7-15)20(26)22-17-8-4-5-14-11-12-21-13-16(14)17;3-2(4,5)1(6)7/h1-10,21H,11-13H2,(H,22,26);(H,6,7)
InChIKeyAYQGQUOIGLZDJV-UHFFFAOYSA-N
MW460.41 g/mol
LogP2.76
Rot. Bonds3

About 6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166196518) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166196518
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc2c1CNCC2)c1ccc(=O)n(-c2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O2.C2HF3O2/c25-19-10-9-18(23-24(19)15-6-2-1-3-7-15)20(26)22-17-8-4-5-14-11-12-21-13-16(14)17;3-2(4,5)1(6)7/h1-10,21H,11-13H2,(H,22,26);(H,6,7)
InChIKeyAYQGQUOIGLZDJV-UHFFFAOYSA-N
XLogP2.76
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
CID 70303028
5-methyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyrazine-2-carboxamide
CID 114490944
6-oxo-1-phenyl-N-pyridin-4-ylpyridazine-3-carboxamide
CID 39954188
N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1H-imidazole-5-carboxamide
CID 114491058
3-methyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)imidazole-4-carboxamide
CID 103510823
4-chloro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1H-pyrrole-2-carboxamide
CID 114491042
3-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
CID 114491033
4-bromo-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
CID 114490823
N-[2-(cyclopropylcarbamoyl)phenyl]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxamide
CID 55631027
1-methyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrazole-3-carboxamide
CID 103117436
1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid
CID 67161114
bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)
CID 171932237

Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 166196518) is 6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc2c1CNCC2)c1ccc(=O)n(-c2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AYQGQUOIGLZDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.C2HF3O2/c25-19-10-9-18(23-24(19)15-6-2-1-3-7-15)20(26)22-17-8-4-5-14-11-12-21-13-16(14)17;3-2(4,5)1(6)7/h1-10,21H,11-13H2,(H,22,26);(H,6,7).
What are the key properties of 6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-phenyl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166196518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).