4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide

C22H14F2N6O — CID 59320375

IUPAC4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1
InChIInChI=1S/C22H14F2N6O/c23-22(24,16-7-8-17-15(12-16)2-1-11-26-17)21-28-27-19-10-9-18(29-30(19)21)13-3-5-14(6-4-13)20(25)31/h1-12H,(H2,25,31)
InChIKeyGKJXVFOWYGPXON-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.58
Rot. Bonds4

About 4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide

4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide (PubChem CID 59320375) has the molecular formula C22H14F2N6O and a molecular weight of 416.39 g/mol. Its IUPAC name is 4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide.

Molecular Properties

Compound Name4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
PubChem CID59320375
Molecular FormulaC22H14F2N6O
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Name4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1
InChIInChI=1S/C22H14F2N6O/c23-22(24,16-7-8-17-15(12-16)2-1-11-26-17)21-28-27-19-10-9-18(29-30(19)21)13-3-5-14(6-4-13)20(25)31/h1-12H,(H2,25,31)
InChIKeyGKJXVFOWYGPXON-UHFFFAOYSA-N
XLogP3.58
TPSA99.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide with MolForge

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4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562522

Frequently Asked Questions

What is the IUPAC name of 4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide?
The IUPAC name of 4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide (CID 59320375) is 4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide.
What is the SMILES notation for 4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide?
The canonical SMILES for 4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide is NC(=O)c1ccc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cc1.
What is the InChIKey of 4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide?
The InChIKey is GKJXVFOWYGPXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N6O/c23-22(24,16-7-8-17-15(12-16)2-1-11-26-17)21-28-27-19-10-9-18(29-30(19)21)13-3-5-14(6-4-13)20(25)31/h1-12H,(H2,25,31).
What are the key properties of 4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide?
4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide has a molecular weight of 416.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide is sourced from PubChem (CID 59320375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).