4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline

C22H15F2N5O2 — CID 24864993

IUPAC4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIInChI=1S/C22H15F2N5O2/c1-30-16-2-3-17-19(11-16)25-7-6-20(17)31-12-22-27-26-21-5-4-18(28-29(21)22)13-8-14(23)10-15(24)9-13/h2-11H,12H2,1H3
InChIKeyVGGVRYBMGLIVTI-UHFFFAOYSA-N
MW419.39 g/mol
LogP4.21
Rot. Bonds5

About 4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline

4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline (PubChem CID 24864993) has the molecular formula C22H15F2N5O2 and a molecular weight of 419.39 g/mol. Its IUPAC name is 4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline.

Molecular Properties

Compound Name4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline
PubChem CID24864993
Molecular FormulaC22H15F2N5O2
Molecular Weight419.39 g/mol
Exact Mass419.12
IUPAC Name4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1
InChIInChI=1S/C22H15F2N5O2/c1-30-16-2-3-17-19(11-16)25-7-6-20(17)31-12-22-27-26-21-5-4-18(28-29(21)22)13-8-14(23)10-15(24)9-13/h2-11H,12H2,1H3
InChIKeyVGGVRYBMGLIVTI-UHFFFAOYSA-N
XLogP4.21
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline?
The IUPAC name of 4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline (CID 24864993) is 4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline.
What is the SMILES notation for 4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline?
The canonical SMILES for 4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline is COc1ccc2c(OCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1.
What is the InChIKey of 4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline?
The InChIKey is VGGVRYBMGLIVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O2/c1-30-16-2-3-17-19(11-16)25-7-6-20(17)31-12-22-27-26-21-5-4-18(28-29(21)22)13-8-14(23)10-15(24)9-13/h2-11H,12H2,1H3.
What are the key properties of 4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline?
4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline has a molecular weight of 419.39 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline is sourced from PubChem (CID 24864993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).