2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate

C33H44FN5O3Si2 — CID 69370861

IUPAC2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate
SMILESCc1cc(F)c(Nc2ccc3c(C=Cc4ccccn4)nn(COCC[Si](C)(C)C)c3c2)cc1NC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C33H44FN5O3Si2/c1-24-20-28(34)31(22-30(24)37-33(40)42-17-19-44(5,6)7)36-26-11-13-27-29(14-12-25-10-8-9-15-35-25)38-39(32(27)21-26)23-41-16-18-43(2,3)4/h8-15,20-22,36H,16-19,23H2,1-7H3,(H,37,40)
InChIKeyYYEWKRRQSBHIHK-UHFFFAOYSA-N
MW633.92 g/mol
LogP8.99
Rot. Bonds13

About 2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate

2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate (PubChem CID 69370861) has the molecular formula C33H44FN5O3Si2 and a molecular weight of 633.92 g/mol. Its IUPAC name is 2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Name2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate
PubChem CID69370861
Molecular FormulaC33H44FN5O3Si2
Molecular Weight633.92 g/mol
Exact Mass633.30
IUPAC Name2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate
SMILESCc1cc(F)c(Nc2ccc3c(C=Cc4ccccn4)nn(COCC[Si](C)(C)C)c3c2)cc1NC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C33H44FN5O3Si2/c1-24-20-28(34)31(22-30(24)37-33(40)42-17-19-44(5,6)7)36-26-11-13-27-29(14-12-25-10-8-9-15-35-25)38-39(32(27)21-26)23-41-16-18-43(2,3)4/h8-15,20-22,36H,16-19,23H2,1-7H3,(H,37,40)
InChIKeyYYEWKRRQSBHIHK-UHFFFAOYSA-N
XLogP8.99
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.92
LogP ≤ 58.99
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 2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate?
The IUPAC name of 2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate (CID 69370861) is 2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate.
What is the SMILES notation for 2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate?
The canonical SMILES for 2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate is Cc1cc(F)c(Nc2ccc3c(C=Cc4ccccn4)nn(COCC[Si](C)(C)C)c3c2)cc1NC(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate?
The InChIKey is YYEWKRRQSBHIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN5O3Si2/c1-24-20-28(34)31(22-30(24)37-33(40)42-17-19-44(5,6)7)36-26-11-13-27-29(14-12-25-10-8-9-15-35-25)38-39(32(27)21-26)23-41-16-18-43(2,3)4/h8-15,20-22,36H,16-19,23H2,1-7H3,(H,37,40).
What are the key properties of 2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate?
2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate has a molecular weight of 633.92 g/mol, XLogP of 8.99, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl N-[4-fluoro-2-methyl-5-[[3-(2-pyridin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]carbamate is sourced from PubChem (CID 69370861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).