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

C27H32F3N5OSi — CID 66770470

IUPAC5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(F)ccc32)c1NC1CCNCC1
InChIInChI=1S/C27H32F3N5OSi/c1-37(2,3)14-13-36-16-35-27(32-18-9-11-31-12-10-18)26-25(34-35)19-8-7-17(28)15-20(19)24(33-26)23-21(29)5-4-6-22(23)30/h4-8,15,18,31-32H,9-14,16H2,1-3H3
InChIKeyNZMFNJFIKMEMKI-UHFFFAOYSA-N
MW527.67 g/mol
LogP6.14
Rot. Bonds8

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

5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine (PubChem CID 66770470) has the molecular formula C27H32F3N5OSi and a molecular weight of 527.67 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine
PubChem CID66770470
Molecular FormulaC27H32F3N5OSi
Molecular Weight527.67 g/mol
Exact Mass527.23
IUPAC Name5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(F)ccc32)c1NC1CCNCC1
InChIInChI=1S/C27H32F3N5OSi/c1-37(2,3)14-13-36-16-35-27(32-18-9-11-31-12-10-18)26-25(34-35)19-8-7-17(28)15-20(19)24(33-26)23-21(29)5-4-6-22(23)30/h4-8,15,18,31-32H,9-14,16H2,1-3H3
InChIKeyNZMFNJFIKMEMKI-UHFFFAOYSA-N
XLogP6.14
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The IUPAC name of 5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine (CID 66770470) is 5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine.
What is the SMILES notation for 5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The canonical SMILES for 5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine is C[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(F)ccc32)c1NC1CCNCC1.
What is the InChIKey of 5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
The InChIKey is NZMFNJFIKMEMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5OSi/c1-37(2,3)14-13-36-16-35-27(32-18-9-11-31-12-10-18)26-25(34-35)19-8-7-17(28)15-20(19)24(33-26)23-21(29)5-4-6-22(23)30/h4-8,15,18,31-32H,9-14,16H2,1-3H3.
What are the key properties of 5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine?
5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine has a molecular weight of 527.67 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-7-fluoro-N-piperidin-4-yl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinolin-3-amine is sourced from PubChem (CID 66770470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).