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

C28H20FN5O3 — CID 146592146

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 Name: 2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione
• PubChem CID: 146592146
• Molecular Formula: C28H20FN5O3
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.16
• IUPAC Name: 2-[3-[1-(5-amino-2-pyrazol-1-ylphenyl)ethoxy]-6-fluoroquinolin-2-yl]isoindole-1,3-dione
• SMILES: CC(Oc1cc2cc(F)ccc2nc1N1C(=O)c2ccccc2C1=O)c1cc(N)ccc1-n1cccn1
• InChI: 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
• InChIKey: YQQIYGBAFPYDQA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 103.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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).