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

C28H36F2N6O4SSi — CID 66770390

IUPAC4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(CO)ccc32)c1NC1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C28H36F2N6O4SSi/c1-42(2,3)14-13-40-17-36-28(32-19-9-11-35(12-10-19)41(31,38)39)27-26(34-36)20-8-7-18(16-37)15-21(20)25(33-27)24-22(29)5-4-6-23(24)30/h4-8,15,19,32,37H,9-14,16-17H2,1-3H3,(H2,31,38,39)
InChIKeyMWBVIUHZBARMIQ-UHFFFAOYSA-N
MW618.78 g/mol
LogP4.41
Rot. Bonds10

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

4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide (PubChem CID 66770390) has the molecular formula C28H36F2N6O4SSi and a molecular weight of 618.78 g/mol. Its IUPAC name is 4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide
PubChem CID66770390
Molecular FormulaC28H36F2N6O4SSi
Molecular Weight618.78 g/mol
Exact Mass618.23
IUPAC Name4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(CO)ccc32)c1NC1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C28H36F2N6O4SSi/c1-42(2,3)14-13-40-17-36-28(32-19-9-11-35(12-10-19)41(31,38)39)27-26(34-36)20-8-7-18(16-37)15-21(20)25(33-27)24-22(29)5-4-6-23(24)30/h4-8,15,19,32,37H,9-14,16-17H2,1-3H3,(H2,31,38,39)
InChIKeyMWBVIUHZBARMIQ-UHFFFAOYSA-N
XLogP4.41
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.78
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide?
The IUPAC name of 4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide (CID 66770390) is 4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide.
What is the SMILES notation for 4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide?
The canonical SMILES for 4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-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(CO)ccc32)c1NC1CCN(S(N)(=O)=O)CC1.
What is the InChIKey of 4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide?
The InChIKey is MWBVIUHZBARMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O4SSi/c1-42(2,3)14-13-40-17-36-28(32-19-9-11-35(12-10-19)41(31,38)39)27-26(34-36)20-8-7-18(16-37)15-21(20)25(33-27)24-22(29)5-4-6-23(24)30/h4-8,15,19,32,37H,9-14,16-17H2,1-3H3,(H2,31,38,39).
What are the key properties of 4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide?
4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide has a molecular weight of 618.78 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide is sourced from PubChem (CID 66770390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).