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

C30H37F2N5O3SSi — CID 66770786

IUPAC5-(2,6-difluorophenyl)-7-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine
SMILESC=Cc1ccc2c(c1)c(-c1c(F)cccc1F)nc1c(NC3CCN(S(C)(=O)=O)CC3)n(COCC[Si](C)(C)C)nc12
InChIInChI=1S/C30H37F2N5O3SSi/c1-6-20-10-11-22-23(18-20)27(26-24(31)8-7-9-25(26)32)34-29-28(22)35-37(19-40-16-17-42(3,4)5)30(29)33-21-12-14-36(15-13-21)41(2,38)39/h6-11,18,21,33H,1,12-17,19H2,2-5H3
InChIKeyXIXNDWFABYBTTA-UHFFFAOYSA-N
MW613.81 g/mol
LogP6.32
Rot. Bonds10

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

5-(2,6-difluorophenyl)-7-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine (PubChem CID 66770786) has the molecular formula C30H37F2N5O3SSi and a molecular weight of 613.81 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-7-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-7-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine
PubChem CID66770786
Molecular FormulaC30H37F2N5O3SSi
Molecular Weight613.81 g/mol
Exact Mass613.24
IUPAC Name5-(2,6-difluorophenyl)-7-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine
SMILESC=Cc1ccc2c(c1)c(-c1c(F)cccc1F)nc1c(NC3CCN(S(C)(=O)=O)CC3)n(COCC[Si](C)(C)C)nc12
InChIInChI=1S/C30H37F2N5O3SSi/c1-6-20-10-11-22-23(18-20)27(26-24(31)8-7-9-25(26)32)34-29-28(22)35-37(19-40-16-17-42(3,4)5)30(29)33-21-12-14-36(15-13-21)41(2,38)39/h6-11,18,21,33H,1,12-17,19H2,2-5H3
InChIKeyXIXNDWFABYBTTA-UHFFFAOYSA-N
XLogP6.32
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.81
LogP ≤ 56.32
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-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The IUPAC name of 5-(2,6-difluorophenyl)-7-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine (CID 66770786) is 5-(2,6-difluorophenyl)-7-ethenyl-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-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The canonical SMILES for 5-(2,6-difluorophenyl)-7-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine is 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)-7-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The InChIKey is XIXNDWFABYBTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O3SSi/c1-6-20-10-11-22-23(18-20)27(26-24(31)8-7-9-25(26)32)34-29-28(22)35-37(19-40-16-17-42(3,4)5)30(29)33-21-12-14-36(15-13-21)41(2,38)39/h6-11,18,21,33H,1,12-17,19H2,2-5H3.
What are the key properties of 5-(2,6-difluorophenyl)-7-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
5-(2,6-difluorophenyl)-7-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine has a molecular weight of 613.81 g/mol, XLogP of 6.32, 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-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine is sourced from PubChem (CID 66770786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).