[2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate

C32H37F4N3O7 — CID 87284484

About [2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate

[2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87284484) has the molecular formula C32H37F4N3O7 and a molecular weight of 651.65 g/mol. Its IUPAC name is [2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 87284484
• Molecular Formula: C32H37F4N3O7
• Molecular Weight: 651.65 g/mol
• Exact Mass: 651.26
• IUPAC Name: [2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)OC(=O)C(F)(F)F)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H37F4N3O7/c1-6-43-23-14-19-15-39(29(37)25(19)26(33)28(23)44-7-2)16-22(40)18-12-20(31(3,4)5)27(21(13-18)38-10-8-9-11-38)45-17-24(41)46-30(42)32(34,35)36/h12-14,37H,6-11,15-17H2,1-5H3/b37-29-
• InChIKey: FWBRZBLWBDIZGZ-GPFIVKHLSA-N
• XLogP: 5.56
• TPSA: 118.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate (CID 87284484) is [2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)OC(=O)C(F)(F)F)c(C(C)(C)C)c1.

What is the InChIKey of [2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is FWBRZBLWBDIZGZ-GPFIVKHLSA-N. The full InChI is InChI=1S/C32H37F4N3O7/c1-6-43-23-14-19-15-39(29(37)25(19)26(33)28(23)44-7-2)16-22(40)18-12-20(31(3,4)5)27(21(13-18)38-10-8-9-11-38)45-17-24(41)46-30(42)32(34,35)36/h12-14,37H,6-11,15-17H2,1-5H3/b37-29-.

What are the key properties of [2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate?

[2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 651.65 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87284484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).