4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid

C28H32F3N5O3Si — CID 66770486

About 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid

4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid (PubChem CID 66770486) has the molecular formula C28H32F3N5O3Si and a molecular weight of 571.68 g/mol. Its IUPAC name is 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 66770486
• Molecular Formula: C28H32F3N5O3Si
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.22
• IUPAC Name: 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid
• SMILES: C[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(F)ccc32)c1NC1CCN(C(=O)O)CC1
• InChI: InChI=1S/C28H32F3N5O3Si/c1-40(2,3)14-13-39-16-36-27(32-18-9-11-35(12-10-18)28(37)38)26-25(34-36)19-8-7-17(29)15-20(19)24(33-26)23-21(30)5-4-6-22(23)31/h4-8,15,18,32H,9-14,16H2,1-3H3,(H,37,38)
• InChIKey: ZQVHCTDPNRULSZ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid (CID 66770486) is 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid is C[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(F)ccc32)c1NC1CCN(C(=O)O)CC1.

What is the InChIKey of 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is ZQVHCTDPNRULSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O3Si/c1-40(2,3)14-13-39-16-36-27(32-18-9-11-35(12-10-18)28(37)38)26-25(34-36)19-8-7-17(29)15-20(19)24(33-26)23-21(30)5-4-6-22(23)31/h4-8,15,18,32H,9-14,16H2,1-3H3,(H,37,38).

What are the key properties of 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid?

4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 571.68 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 66770486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).