methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate

C29H19F2N5O5 — CID 146591835

About methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate

methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate (PubChem CID 146591835) has the molecular formula C29H19F2N5O5 and a molecular weight of 555.50 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate
• PubChem CID: 146591835
• Molecular Formula: C29H19F2N5O5
• Molecular Weight: 555.50 g/mol
• Exact Mass: 555.14
• IUPAC Name: methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate
• SMILES: COC(=O)c1cc(F)c2nc(N3C(=O)c4ccccc4C3=O)c(OC(C)c3ncc(F)cc3-n3cccn3)cc2c1
• InChI: InChI=1S/C29H19F2N5O5/c1-15(24-22(13-18(30)14-32-24)35-9-5-8-33-35)41-23-12-16-10-17(29(39)40-2)11-21(31)25(16)34-26(23)36-27(37)19-6-3-4-7-20(19)28(36)38/h3-15H,1-2H3
• InChIKey: OBMRBLAFCLNCOA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 116.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate?

The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate (CID 146591835) is methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate.

What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate?

The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate is COC(=O)c1cc(F)c2nc(N3C(=O)c4ccccc4C3=O)c(OC(C)c3ncc(F)cc3-n3cccn3)cc2c1.

What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate?

The InChIKey is OBMRBLAFCLNCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N5O5/c1-15(24-22(13-18(30)14-32-24)35-9-5-8-33-35)41-23-12-16-10-17(29(39)40-2)11-21(31)25(16)34-26(23)36-27(37)19-6-3-4-7-20(19)28(36)38/h3-15H,1-2H3.

What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate?

methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate has a molecular weight of 555.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1,3-dioxoisoindol-2-yl)-8-fluoro-3-[1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate is sourced from PubChem (CID 146591835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).