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

C29H36F3N5O3SSi — CID 66770368

IUPAC5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(CF)ccc32)c1NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C29H36F3N5O3SSi/c1-41(38,39)36-12-10-20(11-13-36)33-29-28-27(35-37(29)18-40-14-15-42(2,3)4)21-9-8-19(17-30)16-22(21)26(34-28)25-23(31)6-5-7-24(25)32/h5-9,16,20,33H,10-15,17-18H2,1-4H3
InChIKeyLVFHPJHDMJFNPA-UHFFFAOYSA-N
MW619.79 g/mol
LogP6.15
Rot. Bonds10

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

5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine (PubChem CID 66770368) has the molecular formula C29H36F3N5O3SSi and a molecular weight of 619.79 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine
PubChem CID66770368
Molecular FormulaC29H36F3N5O3SSi
Molecular Weight619.79 g/mol
Exact Mass619.23
IUPAC Name5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(CF)ccc32)c1NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C29H36F3N5O3SSi/c1-41(38,39)36-12-10-20(11-13-36)33-29-28-27(35-37(29)18-40-14-15-42(2,3)4)21-9-8-19(17-30)16-22(21)26(34-28)25-23(31)6-5-7-24(25)32/h5-9,16,20,33H,10-15,17-18H2,1-4H3
InChIKeyLVFHPJHDMJFNPA-UHFFFAOYSA-N
XLogP6.15
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 56.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The IUPAC name of 5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine (CID 66770368) is 5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The canonical SMILES for 5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine is C[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(CF)ccc32)c1NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The InChIKey is LVFHPJHDMJFNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O3SSi/c1-41(38,39)36-12-10-20(11-13-36)33-29-28-27(35-37(29)18-40-14-15-42(2,3)4)21-9-8-19(17-30)16-22(21)26(34-28)25-23(31)6-5-7-24(25)32/h5-9,16,20,33H,10-15,17-18H2,1-4H3.
What are the key properties of 5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine has a molecular weight of 619.79 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine is sourced from PubChem (CID 66770368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).