2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid

C25H24FN3O4 — CID 156879538

IUPAC2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid
SMILESCC(C)c1nc(OC2CC(OCC(=O)O)C2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O4/c1-13(2)24-23(14-3-5-16(26)6-4-14)19-7-15-11-27-29-21(15)10-20(19)25(28-24)33-18-8-17(9-18)32-12-22(30)31/h3-7,10-11,13,17-18H,8-9,12H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyXQDWDRRXDFEECU-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.05
Rot. Bonds7

About 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid

2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid (PubChem CID 156879538) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid
PubChem CID156879538
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid
SMILESCC(C)c1nc(OC2CC(OCC(=O)O)C2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O4/c1-13(2)24-23(14-3-5-16(26)6-4-14)19-7-15-11-27-29-21(15)10-20(19)25(28-24)33-18-8-17(9-18)32-12-22(30)31/h3-7,10-11,13,17-18H,8-9,12H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyXQDWDRRXDFEECU-UHFFFAOYSA-N
XLogP5.05
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid?
The IUPAC name of 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid (CID 156879538) is 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid.
What is the SMILES notation for 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid?
The canonical SMILES for 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid is CC(C)c1nc(OC2CC(OCC(=O)O)C2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid?
The InChIKey is XQDWDRRXDFEECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-13(2)24-23(14-3-5-16(26)6-4-14)19-7-15-11-27-29-21(15)10-20(19)25(28-24)33-18-8-17(9-18)32-12-22(30)31/h3-7,10-11,13,17-18H,8-9,12H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid?
2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid has a molecular weight of 449.48 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]cyclobutyl]oxyacetic acid is sourced from PubChem (CID 156879538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).