3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline

C24H22F2N8 — CID 59320224

IUPAC3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
SMILESCCN1CC(n2cc(-c3cnc4cc(F)c(Cc5nnc6ccc(C)nn56)c(F)c4c3)cn2)C1
InChIInChI=1S/C24H22F2N8/c1-3-32-12-17(13-32)33-11-16(10-28-33)15-6-19-21(27-9-15)8-20(25)18(24(19)26)7-23-30-29-22-5-4-14(2)31-34(22)23/h4-6,8-11,17H,3,7,12-13H2,1-2H3
InChIKeyHYYCTKCZHQJXKW-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.59
Rot. Bonds5

About 3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline

3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline (PubChem CID 59320224) has the molecular formula C24H22F2N8 and a molecular weight of 460.49 g/mol. Its IUPAC name is 3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline.

Molecular Properties

Compound Name3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
PubChem CID59320224
Molecular FormulaC24H22F2N8
Molecular Weight460.49 g/mol
Exact Mass460.19
IUPAC Name3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline
SMILESCCN1CC(n2cc(-c3cnc4cc(F)c(Cc5nnc6ccc(C)nn56)c(F)c4c3)cn2)C1
InChIInChI=1S/C24H22F2N8/c1-3-32-12-17(13-32)33-11-16(10-28-33)15-6-19-21(27-9-15)8-20(25)18(24(19)26)7-23-30-29-22-5-4-14(2)31-34(22)23/h4-6,8-11,17H,3,7,12-13H2,1-2H3
InChIKeyHYYCTKCZHQJXKW-UHFFFAOYSA-N
XLogP3.59
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline?
The IUPAC name of 3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline (CID 59320224) is 3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline.
What is the SMILES notation for 3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline?
The canonical SMILES for 3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline is CCN1CC(n2cc(-c3cnc4cc(F)c(Cc5nnc6ccc(C)nn56)c(F)c4c3)cn2)C1.
What is the InChIKey of 3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline?
The InChIKey is HYYCTKCZHQJXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N8/c1-3-32-12-17(13-32)33-11-16(10-28-33)15-6-19-21(27-9-15)8-20(25)18(24(19)26)7-23-30-29-22-5-4-14(2)31-34(22)23/h4-6,8-11,17H,3,7,12-13H2,1-2H3.
What are the key properties of 3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline?
3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline has a molecular weight of 460.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-ethylazetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinoline is sourced from PubChem (CID 59320224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).