5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile

C28H32F2N6OSi — CID 142764704

IUPAC5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(C#N)ccc32)c1NC1CCNCC1
InChIInChI=1S/C28H32F2N6OSi/c1-38(2,3)14-13-37-17-36-28(33-19-9-11-32-12-10-19)27-26(35-36)20-8-7-18(16-31)15-21(20)25(34-27)24-22(29)5-4-6-23(24)30/h4-8,15,19,32-33H,9-14,17H2,1-3H3
InChIKeyRRLYWEJYUXXZMS-UHFFFAOYSA-N
MW534.69 g/mol
LogP5.88
Rot. Bonds8

About 5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile

5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile (PubChem CID 142764704) has the molecular formula C28H32F2N6OSi and a molecular weight of 534.69 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile
PubChem CID142764704
Molecular FormulaC28H32F2N6OSi
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC Name5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile
SMILESC[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(C#N)ccc32)c1NC1CCNCC1
InChIInChI=1S/C28H32F2N6OSi/c1-38(2,3)14-13-37-17-36-28(33-19-9-11-32-12-10-19)27-26(35-36)20-8-7-18(16-31)15-21(20)25(34-27)24-22(29)5-4-6-23(24)30/h4-8,15,19,32-33H,9-14,17H2,1-3H3
InChIKeyRRLYWEJYUXXZMS-UHFFFAOYSA-N
XLogP5.88
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 55.88
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 5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile?
The IUPAC name of 5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile (CID 142764704) is 5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile is C[Si](C)(C)CCOCn1nc2c(nc(-c3c(F)cccc3F)c3cc(C#N)ccc32)c1NC1CCNCC1.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile?
The InChIKey is RRLYWEJYUXXZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6OSi/c1-38(2,3)14-13-37-17-36-28(33-19-9-11-32-12-10-19)27-26(35-36)20-8-7-18(16-31)15-21(20)25(34-27)24-22(29)5-4-6-23(24)30/h4-8,15,19,32-33H,9-14,17H2,1-3H3.
What are the key properties of 5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile?
5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile has a molecular weight of 534.69 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile is sourced from PubChem (CID 142764704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).