2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide

C24H19FN6O3 — CID 24864995

IUPAC2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1F
InChIInChI=1S/C24H19FN6O3/c1-26-24(32)16-5-3-14(11-18(16)25)19-7-8-22-28-29-23(31(22)30-19)13-34-21-9-10-27-20-12-15(33-2)4-6-17(20)21/h3-12H,13H2,1-2H3,(H,26,32)
InChIKeyOSYGKBAJSXTIDV-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.43
Rot. Bonds6

About 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide

2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide (PubChem CID 24864995) has the molecular formula C24H19FN6O3 and a molecular weight of 458.45 g/mol. Its IUPAC name is 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
PubChem CID24864995
Molecular FormulaC24H19FN6O3
Molecular Weight458.45 g/mol
Exact Mass458.15
IUPAC Name2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1F
InChIInChI=1S/C24H19FN6O3/c1-26-24(32)16-5-3-14(11-18(16)25)19-7-8-22-28-29-23(31(22)30-19)13-34-21-9-10-27-20-12-15(33-2)4-6-17(20)21/h3-12H,13H2,1-2H3,(H,26,32)
InChIKeyOSYGKBAJSXTIDV-UHFFFAOYSA-N
XLogP3.43
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The IUPAC name of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide (CID 24864995) is 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3n2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The InChIKey is OSYGKBAJSXTIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O3/c1-26-24(32)16-5-3-14(11-18(16)25)19-7-8-22-28-29-23(31(22)30-19)13-34-21-9-10-27-20-12-15(33-2)4-6-17(20)21/h3-12H,13H2,1-2H3,(H,26,32).
What are the key properties of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide has a molecular weight of 458.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 24864995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).