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

C23H19F2IN8 — CID 70665634

IUPAC3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILESFc1cc2ncc(-c3cnn(C4CNC4)c3)cc2c(F)c1Cc1nnc2ccc(CCI)nn12
InChIInChI=1S/C23H19F2IN8/c24-19-7-20-18(5-13(8-28-20)14-9-29-33(12-14)16-10-27-11-16)23(25)17(19)6-22-31-30-21-2-1-15(3-4-26)32-34(21)22/h1-2,5,7-9,12,16,27H,3-4,6,10-11H2
InChIKeyNJYRUVYONJSSCY-UHFFFAOYSA-N
MW572.36 g/mol
LogP3.53
Rot. Bonds6

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

3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline (PubChem CID 70665634) has the molecular formula C23H19F2IN8 and a molecular weight of 572.36 g/mol. Its IUPAC name is 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
PubChem CID70665634
Molecular FormulaC23H19F2IN8
Molecular Weight572.36 g/mol
Exact Mass572.07
IUPAC Name3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILESFc1cc2ncc(-c3cnn(C4CNC4)c3)cc2c(F)c1Cc1nnc2ccc(CCI)nn12
InChIInChI=1S/C23H19F2IN8/c24-19-7-20-18(5-13(8-28-20)14-9-29-33(12-14)16-10-27-11-16)23(25)17(19)6-22-31-30-21-2-1-15(3-4-26)32-34(21)22/h1-2,5,7-9,12,16,27H,3-4,6,10-11H2
InChIKeyNJYRUVYONJSSCY-UHFFFAOYSA-N
XLogP3.53
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The IUPAC name of 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline (CID 70665634) is 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline.
What is the SMILES notation for 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The canonical SMILES for 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline is Fc1cc2ncc(-c3cnn(C4CNC4)c3)cc2c(F)c1Cc1nnc2ccc(CCI)nn12.
What is the InChIKey of 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The InChIKey is NJYRUVYONJSSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2IN8/c24-19-7-20-18(5-13(8-28-20)14-9-29-33(12-14)16-10-27-11-16)23(25)17(19)6-22-31-30-21-2-1-15(3-4-26)32-34(21)22/h1-2,5,7-9,12,16,27H,3-4,6,10-11H2.
What are the key properties of 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline has a molecular weight of 572.36 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azetidin-3-yl)pyrazol-4-yl]-5,7-difluoro-6-[[6-(2-iodoethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline is sourced from PubChem (CID 70665634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).