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

C37H51F2N7O4SSi2 — CID 66772338

IUPAC5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc3c(c2)c(-c2c(F)cccc2F)nc2c(NC4CCN(S(C)(=O)=O)CC4)n(COCC[Si](C)(C)C)nc23)cn1
InChIInChI=1S/C37H51F2N7O4SSi2/c1-51(47,48)45-15-13-28(14-16-45)41-37-36-35(43-46(37)25-50-18-20-53(5,6)7)29-12-11-26(27-22-40-44(23-27)24-49-17-19-52(2,3)4)21-30(29)34(42-36)33-31(38)9-8-10-32(33)39/h8-12,21-23,28,41H,13-20,24-25H2,1-7H3
InChIKeyLPWROHIGJVRGJN-UHFFFAOYSA-N
MW784.10 g/mol
LogP7.85
Rot. Bonds15

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

5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine (PubChem CID 66772338) has the molecular formula C37H51F2N7O4SSi2 and a molecular weight of 784.10 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine
PubChem CID66772338
Molecular FormulaC37H51F2N7O4SSi2
Molecular Weight784.10 g/mol
Exact Mass783.32
IUPAC Name5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc3c(c2)c(-c2c(F)cccc2F)nc2c(NC4CCN(S(C)(=O)=O)CC4)n(COCC[Si](C)(C)C)nc23)cn1
InChIInChI=1S/C37H51F2N7O4SSi2/c1-51(47,48)45-15-13-28(14-16-45)41-37-36-35(43-46(37)25-50-18-20-53(5,6)7)29-12-11-26(27-22-40-44(23-27)24-49-17-19-52(2,3)4)21-30(29)34(42-36)33-31(38)9-8-10-32(33)39/h8-12,21-23,28,41H,13-20,24-25H2,1-7H3
InChIKeyLPWROHIGJVRGJN-UHFFFAOYSA-N
XLogP7.85
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.10
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine?
The IUPAC name of 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine (CID 66772338) is 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine?
The canonical SMILES for 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine is C[Si](C)(C)CCOCn1cc(-c2ccc3c(c2)c(-c2c(F)cccc2F)nc2c(NC4CCN(S(C)(=O)=O)CC4)n(COCC[Si](C)(C)C)nc23)cn1.
What is the InChIKey of 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine?
The InChIKey is LPWROHIGJVRGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F2N7O4SSi2/c1-51(47,48)45-15-13-28(14-16-45)41-37-36-35(43-46(37)25-50-18-20-53(5,6)7)29-12-11-26(27-22-40-44(23-27)24-49-17-19-52(2,3)4)21-30(29)34(42-36)33-31(38)9-8-10-32(33)39/h8-12,21-23,28,41H,13-20,24-25H2,1-7H3.
What are the key properties of 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine?
5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine has a molecular weight of 784.10 g/mol, XLogP of 7.85, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2-(2-trimethylsilylethoxymethyl)-7-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrazolo[4,3-c]isoquinolin-3-amine is sourced from PubChem (CID 66772338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).