2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane

C22H23BrF3N3OSi — CID 123493003

IUPAC2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc2c(c1Br)NC(c1c(F)cccc1F)c1cc(F)ccc1-2
InChIInChI=1S/C22H23BrF3N3OSi/c1-31(2,3)10-9-30-12-29-22(23)21-20(28-29)14-8-7-13(24)11-15(14)19(27-21)18-16(25)5-4-6-17(18)26/h4-8,11,19,27H,9-10,12H2,1-3H3
InChIKeyUENKTMQXUJMCKP-UHFFFAOYSA-N
MW510.43 g/mol
LogP6.56
Rot. Bonds6

About 2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane

2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123493003) has the molecular formula C22H23BrF3N3OSi and a molecular weight of 510.43 g/mol. Its IUPAC name is 2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane
PubChem CID123493003
Molecular FormulaC22H23BrF3N3OSi
Molecular Weight510.43 g/mol
Exact Mass509.07
IUPAC Name2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc2c(c1Br)NC(c1c(F)cccc1F)c1cc(F)ccc1-2
InChIInChI=1S/C22H23BrF3N3OSi/c1-31(2,3)10-9-30-12-29-22(23)21-20(28-29)14-8-7-13(24)11-15(14)19(27-21)18-16(25)5-4-6-17(18)26/h4-8,11,19,27H,9-10,12H2,1-3H3
InChIKeyUENKTMQXUJMCKP-UHFFFAOYSA-N
XLogP6.56
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630228
2-[[3-(2-bromo-5-fluoro-4-pyridinyl)indazol-1-yl]methoxy]ethyl-trimethylsilane
CID 171839827
2-[[3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 175018323
2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123828522
2-[[5-(2-bromo-5-fluorophenyl)-4-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 176588942
4-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-fluorophenol
CID 153483547
2-[(6-fluorobenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 141393470
2-[[4-(2-fluoro-6-methoxyphenyl)-3-iodopyrazolo[3,4-c]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 175820196
5-(2,6-difluorophenyl)-3-(piperidin-4-ylamino)-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]isoquinoline-7-carbonitrile
CID 142764704
2-[(2-bromo-3-fluoropyrrol-1-yl)methoxy]ethyl-trimethylsilane
CID 175192974
2-[(2-bromo-6-fluoro-3-phenylpyrrolo[3,2-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 170762564
ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate
CID 151106349

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane (CID 123493003) is 2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc2c(c1Br)NC(c1c(F)cccc1F)c1cc(F)ccc1-2.
What is the InChIKey of 2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is UENKTMQXUJMCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3N3OSi/c1-31(2,3)10-9-30-12-29-22(23)21-20(28-29)14-8-7-13(24)11-15(14)19(27-21)18-16(25)5-4-6-17(18)26/h4-8,11,19,27H,9-10,12H2,1-3H3.
What are the key properties of 2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane?
2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 510.43 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123493003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).