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

C29H31F5N6O3SSi — CID 66774364

IUPAC5-(2,6-difluorophenyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2nc(-c3c(F)cccc3F)c3cc(C#N)ccc3c21
InChIInChI=1S/C29H31F5N6O3SSi/c1-45(2,3)14-13-43-17-40-27-20-8-7-18(16-35)15-21(20)25(24-22(30)5-4-6-23(24)31)37-26(27)28(38-40)36-19-9-11-39(12-10-19)44(41,42)29(32,33)34/h4-8,15,19H,9-14,17H2,1-3H3,(H,36,38)
InChIKeyGOIKPIIRLOGEBZ-UHFFFAOYSA-N
MW666.75 g/mol
LogP6.44
Rot. Bonds9

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

5-(2,6-difluorophenyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile (PubChem CID 66774364) has the molecular formula C29H31F5N6O3SSi and a molecular weight of 666.75 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile
PubChem CID66774364
Molecular FormulaC29H31F5N6O3SSi
Molecular Weight666.75 g/mol
Exact Mass666.19
IUPAC Name5-(2,6-difluorophenyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2nc(-c3c(F)cccc3F)c3cc(C#N)ccc3c21
InChIInChI=1S/C29H31F5N6O3SSi/c1-45(2,3)14-13-43-17-40-27-20-8-7-18(16-35)15-21(20)25(24-22(30)5-4-6-23(24)31)37-26(27)28(38-40)36-19-9-11-39(12-10-19)44(41,42)29(32,33)34/h4-8,15,19H,9-14,17H2,1-3H3,(H,36,38)
InChIKeyGOIKPIIRLOGEBZ-UHFFFAOYSA-N
XLogP6.44
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 56.44
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-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile?
The IUPAC name of 5-(2,6-difluorophenyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile (CID 66774364) is 5-(2,6-difluorophenyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-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-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile is C[Si](C)(C)CCOCn1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2nc(-c3c(F)cccc3F)c3cc(C#N)ccc3c21.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile?
The InChIKey is GOIKPIIRLOGEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N6O3SSi/c1-45(2,3)14-13-43-17-40-27-20-8-7-18(16-35)15-21(20)25(24-22(30)5-4-6-23(24)31)37-26(27)28(38-40)36-19-9-11-39(12-10-19)44(41,42)29(32,33)34/h4-8,15,19H,9-14,17H2,1-3H3,(H,36,38).
What are the key properties of 5-(2,6-difluorophenyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile?
5-(2,6-difluorophenyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile has a molecular weight of 666.75 g/mol, XLogP of 6.44, 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-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinoline-7-carbonitrile is sourced from PubChem (CID 66774364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).