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

C30H36F2N8O3SSi — CID 66770599

IUPAC5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(-c4cn[nH]n4)ccc32)c1NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C30H36F2N8O3SSi/c1-44(41,42)39-12-10-20(11-13-39)34-30-29-28(37-40(30)18-43-14-15-45(2,3)4)21-9-8-19(25-17-33-38-36-25)16-22(21)27(35-29)26-23(31)6-5-7-24(26)32/h5-9,16-17,20,34H,10-15,18H2,1-4H3,(H,33,36,38)
InChIKeyOTCUCFJGEVQMAD-UHFFFAOYSA-N
MW654.82 g/mol
LogP5.46
Rot. Bonds10

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

5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine (PubChem CID 66770599) has the molecular formula C30H36F2N8O3SSi and a molecular weight of 654.82 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine
PubChem CID66770599
Molecular FormulaC30H36F2N8O3SSi
Molecular Weight654.82 g/mol
Exact Mass654.24
IUPAC Name5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(-c4cn[nH]n4)ccc32)c1NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C30H36F2N8O3SSi/c1-44(41,42)39-12-10-20(11-13-39)34-30-29-28(37-40(30)18-43-14-15-45(2,3)4)21-9-8-19(25-17-33-38-36-25)16-22(21)27(35-29)26-23(31)6-5-7-24(26)32/h5-9,16-17,20,34H,10-15,18H2,1-4H3,(H,33,36,38)
InChIKeyOTCUCFJGEVQMAD-UHFFFAOYSA-N
XLogP5.46
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.82
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The IUPAC name of 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine (CID 66770599) is 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The canonical SMILES for 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine is C[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(-c4cn[nH]n4)ccc32)c1NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The InChIKey is OTCUCFJGEVQMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8O3SSi/c1-44(41,42)39-12-10-20(11-13-39)34-30-29-28(37-40(30)18-43-14-15-45(2,3)4)21-9-8-19(25-17-33-38-36-25)16-22(21)27(35-29)26-23(31)6-5-7-24(26)32/h5-9,16-17,20,34H,10-15,18H2,1-4H3,(H,33,36,38).
What are the key properties of 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine has a molecular weight of 654.82 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-7-(2H-triazol-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine is sourced from PubChem (CID 66770599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).