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

C28H33F2N7O3SSi — CID 66770647

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

4-[[7-cyano-5-(2,6-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide (PubChem CID 66770647) has the molecular formula C28H33F2N7O3SSi and a molecular weight of 613.77 g/mol. Its IUPAC name is 4-[[7-cyano-5-(2,6-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide.

Molecular Properties

• Compound Name: 4-[[7-cyano-5-(2,6-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide
• PubChem CID: 66770647
• Molecular Formula: C28H33F2N7O3SSi
• Molecular Weight: 613.77 g/mol
• Exact Mass: 613.21
• IUPAC Name: 4-[[7-cyano-5-(2,6-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide
• SMILES: C[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(C#N)ccc32)c1NC1CCN(S(N)(=O)=O)CC1
• InChI: InChI=1S/C28H33F2N7O3SSi/c1-42(2,3)14-13-40-17-37-28(33-19-9-11-36(12-10-19)41(32,38)39)27-26(35-37)20-8-7-18(16-31)15-21(20)25(34-27)24-22(29)5-4-6-23(24)30/h4-8,15,19,33H,9-14,17H2,1-3H3,(H2,32,38,39)
• InChIKey: IZDSJOIRXJEHON-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 139.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.77
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[7-cyano-5-(2,6-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide?

The IUPAC name of 4-[[7-cyano-5-(2,6-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide (CID 66770647) is 4-[[7-cyano-5-(2,6-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide.

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

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

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

The InChIKey is IZDSJOIRXJEHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O3SSi/c1-42(2,3)14-13-40-17-37-28(33-19-9-11-36(12-10-19)41(32,38)39)27-26(35-37)20-8-7-18(16-31)15-21(20)25(34-27)24-22(29)5-4-6-23(24)30/h4-8,15,19,33H,9-14,17H2,1-3H3,(H2,32,38,39).

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

4-[[7-cyano-5-(2,6-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide has a molecular weight of 613.77 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-cyano-5-(2,6-difluorophenyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide is sourced from PubChem (CID 66770647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).