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

C29H37F2N5O4SSi — CID 66771726

IUPAC[5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol
SMILESC[Si](C)(C)CCOCn1nc(NC2CCN(S(C)(=O)=O)CC2)c2nc(-c3c(F)cccc3F)c3cc(CO)ccc3c21
InChIInChI=1S/C29H37F2N5O4SSi/c1-41(38,39)35-12-10-20(11-13-35)32-29-27-28(36(34-29)18-40-14-15-42(2,3)4)21-9-8-19(17-37)16-22(21)26(33-27)25-23(30)6-5-7-24(25)31/h5-9,16,20,37H,10-15,17-18H2,1-4H3,(H,32,34)
InChIKeyJTJDDCWXBIRRTQ-UHFFFAOYSA-N
MW617.80 g/mol
LogP5.17
Rot. Bonds10

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

[5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol (PubChem CID 66771726) has the molecular formula C29H37F2N5O4SSi and a molecular weight of 617.80 g/mol. Its IUPAC name is [5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol.

Molecular Properties

Compound Name[5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol
PubChem CID66771726
Molecular FormulaC29H37F2N5O4SSi
Molecular Weight617.80 g/mol
Exact Mass617.23
IUPAC Name[5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol
SMILESC[Si](C)(C)CCOCn1nc(NC2CCN(S(C)(=O)=O)CC2)c2nc(-c3c(F)cccc3F)c3cc(CO)ccc3c21
InChIInChI=1S/C29H37F2N5O4SSi/c1-41(38,39)35-12-10-20(11-13-35)32-29-27-28(36(34-29)18-40-14-15-42(2,3)4)21-9-8-19(17-37)16-22(21)26(33-27)25-23(30)6-5-7-24(25)31/h5-9,16,20,37H,10-15,17-18H2,1-4H3,(H,32,34)
InChIKeyJTJDDCWXBIRRTQ-UHFFFAOYSA-N
XLogP5.17
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 55.17
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'}

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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]isoquinolin-7-yl]methanol?
The IUPAC name of [5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol (CID 66771726) is [5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol.
What is the SMILES notation for [5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol?
The canonical SMILES for [5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol is C[Si](C)(C)CCOCn1nc(NC2CCN(S(C)(=O)=O)CC2)c2nc(-c3c(F)cccc3F)c3cc(CO)ccc3c21.
What is the InChIKey of [5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol?
The InChIKey is JTJDDCWXBIRRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N5O4SSi/c1-41(38,39)35-12-10-20(11-13-35)32-29-27-28(36(34-29)18-40-14-15-42(2,3)4)21-9-8-19(17-37)16-22(21)26(33-27)25-23(30)6-5-7-24(25)31/h5-9,16,20,37H,10-15,17-18H2,1-4H3,(H,32,34).
What are the key properties of [5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol?
[5-(2,6-difluorophenyl)-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol has a molecular weight of 617.80 g/mol, XLogP of 5.17, 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]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-c]isoquinolin-7-yl]methanol is sourced from PubChem (CID 66771726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).