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

C29H37F2N5O3SSi — CID 66773372

IUPAC5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine
SMILESCCS(=O)(=O)N1CCC(Nc2nn(COCC[Si](C)(C)C)c3c2nc(-c2c(F)cccc2F)c2ccccc23)CC1
InChIInChI=1S/C29H37F2N5O3SSi/c1-5-40(37,38)35-15-13-20(14-16-35)32-29-27-28(36(34-29)19-39-17-18-41(2,3)4)22-10-7-6-9-21(22)26(33-27)25-23(30)11-8-12-24(25)31/h6-12,20H,5,13-19H2,1-4H3,(H,32,34)
InChIKeyNOOUKMFDRPQQGT-UHFFFAOYSA-N
MW601.80 g/mol
LogP6.07
Rot. Bonds10

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

5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine (PubChem CID 66773372) has the molecular formula C29H37F2N5O3SSi and a molecular weight of 601.80 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine
PubChem CID66773372
Molecular FormulaC29H37F2N5O3SSi
Molecular Weight601.80 g/mol
Exact Mass601.24
IUPAC Name5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine
SMILESCCS(=O)(=O)N1CCC(Nc2nn(COCC[Si](C)(C)C)c3c2nc(-c2c(F)cccc2F)c2ccccc23)CC1
InChIInChI=1S/C29H37F2N5O3SSi/c1-5-40(37,38)35-15-13-20(14-16-35)32-29-27-28(36(34-29)19-39-17-18-41(2,3)4)22-10-7-6-9-21(22)26(33-27)25-23(30)11-8-12-24(25)31/h6-12,20H,5,13-19H2,1-4H3,(H,32,34)
InChIKeyNOOUKMFDRPQQGT-UHFFFAOYSA-N
XLogP6.07
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.80
LogP ≤ 56.07
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)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine?
The IUPAC name of 5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine (CID 66773372) is 5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine?
The canonical SMILES for 5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine is CCS(=O)(=O)N1CCC(Nc2nn(COCC[Si](C)(C)C)c3c2nc(-c2c(F)cccc2F)c2ccccc23)CC1.
What is the InChIKey of 5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine?
The InChIKey is NOOUKMFDRPQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N5O3SSi/c1-5-40(37,38)35-15-13-20(14-16-35)32-29-27-28(36(34-29)19-39-17-18-41(2,3)4)22-10-7-6-9-21(22)26(33-27)25-23(30)11-8-12-24(25)31/h6-12,20H,5,13-19H2,1-4H3,(H,32,34).
What are the key properties of 5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine?
5-(2,6-difluorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine has a molecular weight of 601.80 g/mol, XLogP of 6.07, 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)-N-(1-ethylsulfonylpiperidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-3-amine is sourced from PubChem (CID 66773372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).