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

C29H35F2N5O5SSi — CID 66770252

IUPAC5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(C(=O)O)ccc32)c1NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C29H35F2N5O5SSi/c1-42(39,40)35-12-10-19(11-13-35)32-28-27-26(34-36(28)17-41-14-15-43(2,3)4)20-9-8-18(29(37)38)16-21(20)25(33-27)24-22(30)6-5-7-23(24)31/h5-9,16,19,32H,10-15,17H2,1-4H3,(H,37,38)
InChIKeyMSSCRIYJSZCTHM-UHFFFAOYSA-N
MW631.78 g/mol
LogP5.38
Rot. Bonds10

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

5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid (PubChem CID 66770252) has the molecular formula C29H35F2N5O5SSi and a molecular weight of 631.78 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid
PubChem CID66770252
Molecular FormulaC29H35F2N5O5SSi
Molecular Weight631.78 g/mol
Exact Mass631.21
IUPAC Name5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(C(=O)O)ccc32)c1NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C29H35F2N5O5SSi/c1-42(39,40)35-12-10-19(11-13-35)32-28-27-26(34-36(28)17-41-14-15-43(2,3)4)20-9-8-18(29(37)38)16-21(20)25(33-27)24-22(30)6-5-7-23(24)31/h5-9,16,19,32H,10-15,17H2,1-4H3,(H,37,38)
InChIKeyMSSCRIYJSZCTHM-UHFFFAOYSA-N
XLogP5.38
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid?
The IUPAC name of 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid (CID 66770252) is 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid is C[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(C(=O)O)ccc32)c1NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid?
The InChIKey is MSSCRIYJSZCTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O5SSi/c1-42(39,40)35-12-10-19(11-13-35)32-28-27-26(34-36(28)17-41-14-15-43(2,3)4)20-9-8-18(29(37)38)16-21(20)25(33-27)24-22(30)6-5-7-23(24)31/h5-9,16,19,32H,10-15,17H2,1-4H3,(H,37,38).
What are the key properties of 5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid?
5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid has a molecular weight of 631.78 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 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]-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carboxylic acid is sourced from PubChem (CID 66770252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).