2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione

C28H20FN5O3 — CID 146592146

IUPAC2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione
SMILESCC(Oc1cc2cc(F)ccc2nc1N1C(=O)c2ccccc2C1=O)c1cc(N)ccc1-n1cccn1
InChIInChI=1S/C28H20FN5O3/c1-16(22-15-19(30)8-10-24(22)33-12-4-11-31-33)37-25-14-17-13-18(29)7-9-23(17)32-26(25)34-27(35)20-5-2-3-6-21(20)28(34)36/h2-16H,30H2,1H3
InChIKeyYQQIYGBAFPYDQA-UHFFFAOYSA-N
MW493.50 g/mol
LogP5.08
Rot. Bonds5

About 2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione

2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione (PubChem CID 146592146) has the molecular formula C28H20FN5O3 and a molecular weight of 493.50 g/mol. Its IUPAC name is 2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione
PubChem CID146592146
Molecular FormulaC28H20FN5O3
Molecular Weight493.50 g/mol
Exact Mass493.16
IUPAC Name2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione
SMILESCC(Oc1cc2cc(F)ccc2nc1N1C(=O)c2ccccc2C1=O)c1cc(N)ccc1-n1cccn1
InChIInChI=1S/C28H20FN5O3/c1-16(22-15-19(30)8-10-24(22)33-12-4-11-31-33)37-25-14-17-13-18(29)7-9-23(17)32-26(25)34-27(35)20-5-2-3-6-21(20)28(34)36/h2-16H,30H2,1H3
InChIKeyYQQIYGBAFPYDQA-UHFFFAOYSA-N
XLogP5.08
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione (CID 146592146) is 2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione is CC(Oc1cc2cc(F)ccc2nc1N1C(=O)c2ccccc2C1=O)c1cc(N)ccc1-n1cccn1.
What is the InChIKey of 2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione?
The InChIKey is YQQIYGBAFPYDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O3/c1-16(22-15-19(30)8-10-24(22)33-12-4-11-31-33)37-25-14-17-13-18(29)7-9-23(17)32-26(25)34-27(35)20-5-2-3-6-21(20)28(34)36/h2-16H,30H2,1H3.
What are the key properties of 2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione?
2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione has a molecular weight of 493.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 146592146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).