4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide

C27H33F3N6O3SSi — CID 66770720

IUPAC4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(F)ccc32)c1NC1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C27H33F3N6O3SSi/c1-41(2,3)14-13-39-16-36-27(32-18-9-11-35(12-10-18)40(31,37)38)26-25(34-36)19-8-7-17(28)15-20(19)24(33-26)23-21(29)5-4-6-22(23)30/h4-8,15,18,32H,9-14,16H2,1-3H3,(H2,31,37,38)
InChIKeyJWDUOEPKSIPBQJ-UHFFFAOYSA-N
MW606.75 g/mol
LogP5.06
Rot. Bonds9

About 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide

4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide (PubChem CID 66770720) has the molecular formula C27H33F3N6O3SSi and a molecular weight of 606.75 g/mol. Its IUPAC name is 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide
PubChem CID66770720
Molecular FormulaC27H33F3N6O3SSi
Molecular Weight606.75 g/mol
Exact Mass606.21
IUPAC Name4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(F)ccc32)c1NC1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C27H33F3N6O3SSi/c1-41(2,3)14-13-39-16-36-27(32-18-9-11-35(12-10-18)40(31,37)38)26-25(34-36)19-8-7-17(28)15-20(19)24(33-26)23-21(29)5-4-6-22(23)30/h4-8,15,18,32H,9-14,16H2,1-3H3,(H2,31,37,38)
InChIKeyJWDUOEPKSIPBQJ-UHFFFAOYSA-N
XLogP5.06
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.75
LogP ≤ 55.06
H-Bond Donors ≤ 52
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 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide?
The IUPAC name of 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide (CID 66770720) is 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide.
What is the SMILES notation for 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide?
The canonical SMILES for 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide is C[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(F)ccc32)c1NC1CCN(S(N)(=O)=O)CC1.
What is the InChIKey of 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide?
The InChIKey is JWDUOEPKSIPBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O3SSi/c1-41(2,3)14-13-39-16-36-27(32-18-9-11-35(12-10-18)40(31,37)38)26-25(34-36)19-8-7-17(28)15-20(19)24(33-26)23-21(29)5-4-6-22(23)30/h4-8,15,18,32H,9-14,16H2,1-3H3,(H2,31,37,38).
What are the key properties of 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide?
4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide has a molecular weight of 606.75 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,6-difluorophenyl)-7-fluoro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-yl]amino]piperidine-1-sulfonamide is sourced from PubChem (CID 66770720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).