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

C23H15FN6O2 — CID 25067199

IUPAC2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(C#N)c(F)c5)nn34)ccnc2c1
InChIInChI=1S/C23H15FN6O2/c1-31-16-4-5-17-20(11-16)26-9-8-21(17)32-13-23-28-27-22-7-6-19(29-30(22)23)14-2-3-15(12-25)18(24)10-14/h2-11H,13H2,1H3
InChIKeyZAKJXQDIRTXACG-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.94
Rot. Bonds5

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

2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (PubChem CID 25067199) has the molecular formula C23H15FN6O2 and a molecular weight of 426.41 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]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
PubChem CID25067199
Molecular FormulaC23H15FN6O2
Molecular Weight426.41 g/mol
Exact Mass426.12
IUPAC Name2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(C#N)c(F)c5)nn34)ccnc2c1
InChIInChI=1S/C23H15FN6O2/c1-31-16-4-5-17-20(11-16)26-9-8-21(17)32-13-23-28-27-22-7-6-19(29-30(22)23)14-2-3-15(12-25)18(24)10-14/h2-11H,13H2,1H3
InChIKeyZAKJXQDIRTXACG-UHFFFAOYSA-N
XLogP3.94
TPSA98.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
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]benzonitrile?
The IUPAC name of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (CID 25067199) is 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.
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]benzonitrile?
The canonical SMILES for 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is COc1ccc2c(OCc3nnc4ccc(-c5ccc(C#N)c(F)c5)nn34)ccnc2c1.
What is the InChIKey of 2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The InChIKey is ZAKJXQDIRTXACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN6O2/c1-31-16-4-5-17-20(11-16)26-9-8-21(17)32-13-23-28-27-22-7-6-19(29-30(22)23)14-2-3-15(12-25)18(24)10-14/h2-11H,13H2,1H3.
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]benzonitrile?
2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile has a molecular weight of 426.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 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]benzonitrile is sourced from PubChem (CID 25067199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).