2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate

C31H24FN5O6 — CID 146592102

About 2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate

2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate (PubChem CID 146592102) has the molecular formula C31H24FN5O6 and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate
• PubChem CID: 146592102
• Molecular Formula: C31H24FN5O6
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.17
• IUPAC Name: 2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate
• SMILES: CC(=O)OCCOc1ccc(-n2cccn2)c(C(C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)n1
• InChI: InChI=1S/C31H24FN5O6/c1-18(28-25(36-13-5-12-33-36)10-11-27(35-28)42-15-14-41-19(2)38)43-26-17-20-16-21(32)8-9-24(20)34-29(26)37-30(39)22-6-3-4-7-23(22)31(37)40/h3-13,16-18H,14-15H2,1-2H3
• InChIKey: IQWXYTPFIIBRFV-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 125.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate?

The IUPAC name of 2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate (CID 146592102) is 2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate.

What is the SMILES notation for 2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate?

The canonical SMILES for 2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate is CC(=O)OCCOc1ccc(-n2cccn2)c(C(C)Oc2cc3cc(F)ccc3nc2N2C(=O)c3ccccc3C2=O)n1.

What is the InChIKey of 2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate?

The InChIKey is IQWXYTPFIIBRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O6/c1-18(28-25(36-13-5-12-33-36)10-11-27(35-28)42-15-14-41-19(2)38)43-26-17-20-16-21(32)8-9-24(20)34-29(26)37-30(39)22-6-3-4-7-23(22)31(37)40/h3-13,16-18H,14-15H2,1-2H3.

What are the key properties of 2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate?

2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate has a molecular weight of 581.56 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[1-[2-(1,3-dioxoisoindol-2-yl)-6-fluoroquinolin-3-yl]oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethyl acetate is sourced from PubChem (CID 146592102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).