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

C29H34F2N6O3SSi — CID 66774447

IUPAC5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1nc(NC2CCN(S(C)(=O)=O)CC2)c2nc(-c3c(F)cccc3F)c3cc(C#N)ccc3c21
InChIInChI=1S/C29H34F2N6O3SSi/c1-41(38,39)36-12-10-20(11-13-36)33-29-27-28(37(35-29)18-40-14-15-42(2,3)4)21-9-8-19(17-32)16-22(21)26(34-27)25-23(30)6-5-7-24(25)31/h5-9,16,20H,10-15,18H2,1-4H3,(H,33,35)
InChIKeyCXLJFHHREDVWFH-UHFFFAOYSA-N
MW612.78 g/mol
LogP5.55
Rot. Bonds9

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

5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile (PubChem CID 66774447) has the molecular formula C29H34F2N6O3SSi and a molecular weight of 612.78 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile
PubChem CID66774447
Molecular FormulaC29H34F2N6O3SSi
Molecular Weight612.78 g/mol
Exact Mass612.22
IUPAC Name5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1nc(NC2CCN(S(C)(=O)=O)CC2)c2nc(-c3c(F)cccc3F)c3cc(C#N)ccc3c21
InChIInChI=1S/C29H34F2N6O3SSi/c1-41(38,39)36-12-10-20(11-13-36)33-29-27-28(37(35-29)18-40-14-15-42(2,3)4)21-9-8-19(17-32)16-22(21)26(34-27)25-23(30)6-5-7-24(25)31/h5-9,16,20H,10-15,18H2,1-4H3,(H,33,35)
InChIKeyCXLJFHHREDVWFH-UHFFFAOYSA-N
XLogP5.55
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 55.55
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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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile?
The IUPAC name of 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile (CID 66774447) is 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile is C[Si](C)(C)CCOCn1nc(NC2CCN(S(C)(=O)=O)CC2)c2nc(-c3c(F)cccc3F)c3cc(C#N)ccc3c21.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile?
The InChIKey is CXLJFHHREDVWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N6O3SSi/c1-41(38,39)36-12-10-20(11-13-36)33-29-27-28(37(35-29)18-40-14-15-42(2,3)4)21-9-8-19(17-32)16-22(21)26(34-27)25-23(30)6-5-7-24(25)31/h5-9,16,20H,10-15,18H2,1-4H3,(H,33,35).
What are the key properties of 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile?
5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile has a molecular weight of 612.78 g/mol, XLogP of 5.55, 9 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-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile is sourced from PubChem (CID 66774447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).