5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine

C33H43F2N5O3SSi2 — CID 66770583

IUPAC5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine
SMILESC[Si](C)(C)C#Cc1ccc2c(c1)c(-c1c(F)cccc1F)nc1c(NC3CCN(S(C)(=O)=O)CC3)n(COCC[Si](C)(C)C)nc12
InChIInChI=1S/C33H43F2N5O3SSi2/c1-44(41,42)39-16-13-24(14-17-39)36-33-32-31(38-40(33)22-43-18-20-46(5,6)7)25-12-11-23(15-19-45(2,3)4)21-26(25)30(37-32)29-27(34)9-8-10-28(29)35/h8-12,21,24,36H,13-14,16-18,20,22H2,1-7H3
InChIKeyKSRSZVPLYYOTLU-UHFFFAOYSA-N
MW683.97 g/mol
LogP6.91
Rot. Bonds9

About 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine

5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine (PubChem CID 66770583) has the molecular formula C33H43F2N5O3SSi2 and a molecular weight of 683.97 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine
PubChem CID66770583
Molecular FormulaC33H43F2N5O3SSi2
Molecular Weight683.97 g/mol
Exact Mass683.26
IUPAC Name5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine
SMILESC[Si](C)(C)C#Cc1ccc2c(c1)c(-c1c(F)cccc1F)nc1c(NC3CCN(S(C)(=O)=O)CC3)n(COCC[Si](C)(C)C)nc12
InChIInChI=1S/C33H43F2N5O3SSi2/c1-44(41,42)39-16-13-24(14-17-39)36-33-32-31(38-40(33)22-43-18-20-46(5,6)7)25-12-11-23(15-19-45(2,3)4)21-26(25)30(37-32)29-27(34)9-8-10-28(29)35/h8-12,21,24,36H,13-14,16-18,20,22H2,1-7H3
InChIKeyKSRSZVPLYYOTLU-UHFFFAOYSA-N
XLogP6.91
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.97
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine 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 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The IUPAC name of 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine (CID 66770583) is 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The canonical SMILES for 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine is C[Si](C)(C)C#Cc1ccc2c(c1)c(-c1c(F)cccc1F)nc1c(NC3CCN(S(C)(=O)=O)CC3)n(COCC[Si](C)(C)C)nc12.
What is the InChIKey of 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The InChIKey is KSRSZVPLYYOTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2N5O3SSi2/c1-44(41,42)39-16-13-24(14-17-39)36-33-32-31(38-40(33)22-43-18-20-46(5,6)7)25-12-11-23(15-19-45(2,3)4)21-26(25)30(37-32)29-27(34)9-8-10-28(29)35/h8-12,21,24,36H,13-14,16-18,20,22H2,1-7H3.
What are the key properties of 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine?
5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine has a molecular weight of 683.97 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-(2-trimethylsilylethynyl)pyrazolo[4,3-c]isoquinolin-3-amine is sourced from PubChem (CID 66770583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).