5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile

C30H36F2N6O3SSi — CID 66774622

IUPAC5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2nn(COCC[Si](C)(C)C)c3c2nc(-c2c(F)cccc2F)c2cc(C#N)ccc23)CC1
InChIInChI=1S/C30H36F2N6O3SSi/c1-5-42(39,40)37-13-11-21(12-14-37)34-30-28-29(38(36-30)19-41-15-16-43(2,3)4)22-10-9-20(18-33)17-23(22)27(35-28)26-24(31)7-6-8-25(26)32/h6-10,17,21H,5,11-16,19H2,1-4H3,(H,34,36)
InChIKeyMRAXBEFITWCVBN-UHFFFAOYSA-N
MW626.81 g/mol
LogP5.94
Rot. Bonds10

About 5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile

5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile (PubChem CID 66774622) has the molecular formula C30H36F2N6O3SSi and a molecular weight of 626.81 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile
PubChem CID66774622
Molecular FormulaC30H36F2N6O3SSi
Molecular Weight626.81 g/mol
Exact Mass626.23
IUPAC Name5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2nn(COCC[Si](C)(C)C)c3c2nc(-c2c(F)cccc2F)c2cc(C#N)ccc23)CC1
InChIInChI=1S/C30H36F2N6O3SSi/c1-5-42(39,40)37-13-11-21(12-14-37)34-30-28-29(38(36-30)19-41-15-16-43(2,3)4)22-10-9-20(18-33)17-23(22)27(35-28)26-24(31)7-6-8-25(26)32/h6-10,17,21H,5,11-16,19H2,1-4H3,(H,34,36)
InChIKeyMRAXBEFITWCVBN-UHFFFAOYSA-N
XLogP5.94
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.81
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(2,6-difluorophenyl)-7-ethenyl-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazolo[4,3-c]isoquinolin-3-amine
CID 49764013
5-(2,6-difluorophenyl)-7-fluoro-3-{[1-(methylsulphonyl)piperidin-4-yl]amino}-1H-pyrazolo[4,3-c]isoquinoline
CID 49764140
5-(2,6-difluorophenyl)-3-{[1-(methylsulphonyl)piperidin-4-yl]amino}-7-ethynyl-1H-pyrazolo[4,3-c]isoquinoline
CID 49764141
5-(2,6-difluorophenyl)-3-{[1-(methylsulphonyl)piperidin-4-yl]amino}-1H-pyrazolo[4,3-c]isoquinoline-7-carbothioamide
CID 49764143
5-(2,6-difluorophenyl)-3-{[1-(methylsulphonyl)piperidin-4-yl]amino}-1H-pyrazolo[4,3-c]isoquinoline
CID 49764144
5-(2,6-difluorophenyl)-3-{[1-(cyclopropylsulphonyl)piperidin-4-yl]amino}-1H-pyrazolo[4,3-c]isoquinoline-7-carbonitrile
CID 49764268
5-(2,6-difluorophenyl)-3-{[1-(methylsulphonyl)piperidin-4-yl]amino}-1H-pyrazolo[4,3-c]isoquinoline-7-carbonitrile
CID 49764269
5-(2,6-difluorophenyl)-3-{[1-(ethylsulphonyl)piperidin-4-yl]amino}-1H-pyrazolo[4,3-c]isoquinoline-7-carbonitrile
CID 49764270
5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-[1-(methylsulphonyl)piperidin-4-yl]-1H-pyrazolo[4,3-c]isoquinolin-3-amine
CID 49764393
4-{[7-cyano-5-(2,6-difluorophenyl)-1H-pyrazolo[4,3-c]isoquinolin-3-yl]amino}piperidine-1-sulphonamide
CID 49764647
5-(2,6-difluorophenyl)-7-(fluoromethyl)-N-[1-(methylsulphonyl)piperidin-4-yl]-2-{[2-(trimethylsilyl)ethoxy]methyl}-2H-pyrazolo[4,3-c]isoquinolin-3-amine
CID 66770368
4-{[5-(2,6-difluorophenyl)-7-(hydroxymethyl)-2-{[2-(trimethylsilyl)ethoxy]methyl}-2H-pyrazolo[4,3-c]isoquinolin-3-yl]amino}piperidine-1-sulphonamide
CID 66770390

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile?
The IUPAC name of 5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile (CID 66774622) is 5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile is CCS(=O)(=O)N1CCC(Nc2nn(COCC[Si](C)(C)C)c3c2nc(-c2c(F)cccc2F)c2cc(C#N)ccc23)CC1.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile?
The InChIKey is MRAXBEFITWCVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O3SSi/c1-5-42(39,40)37-13-11-21(12-14-37)34-30-28-29(38(36-30)19-41-15-16-43(2,3)4)22-10-9-20(18-33)17-23(22)27(35-28)26-24(31)7-6-8-25(26)32/h6-10,17,21H,5,11-16,19H2,1-4H3,(H,34,36).
What are the key properties of 5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile?
5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile has a molecular weight of 626.81 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-[(1-ethylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile is sourced from PubChem (CID 66774622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).