tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate

C25H30BrClN4O4Si — CID 156845932

IUPACtert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2c(C#N)cnc3c2c(Br)cn3COCC[Si](C)(C)C)c(Cl)c1
InChIInChI=1S/C25H30BrClN4O4Si/c1-25(2,3)35-24(32)30-17-7-8-20(19(27)11-17)34-22-16(12-28)13-29-23-21(22)18(26)14-31(23)15-33-9-10-36(4,5)6/h7-8,11,13-14H,9-10,15H2,1-6H3,(H,30,32)
InChIKeyZMKBGVZZJAGGMH-UHFFFAOYSA-N
MW593.98 g/mol
LogP7.78
Rot. Bonds8

About tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate

tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate (PubChem CID 156845932) has the molecular formula C25H30BrClN4O4Si and a molecular weight of 593.98 g/mol. Its IUPAC name is tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate
PubChem CID156845932
Molecular FormulaC25H30BrClN4O4Si
Molecular Weight593.98 g/mol
Exact Mass592.09
IUPAC Nametert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2c(C#N)cnc3c2c(Br)cn3COCC[Si](C)(C)C)c(Cl)c1
InChIInChI=1S/C25H30BrClN4O4Si/c1-25(2,3)35-24(32)30-17-7-8-20(19(27)11-17)34-22-16(12-28)13-29-23-21(22)18(26)14-31(23)15-33-9-10-36(4,5)6/h7-8,11,13-14H,9-10,15H2,1-6H3,(H,30,32)
InChIKeyZMKBGVZZJAGGMH-UHFFFAOYSA-N
XLogP7.78
TPSA98.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.98
LogP ≤ 57.78
H-Bond Donors ≤ 51
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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Related Compounds

tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate
CID 156845944
tert-butyl N-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]carbamate
CID 152533189
tert-butyl N-[4-[[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]carbamothioylamino]-2-methylbutan-2-yl]carbamate
CID 142518312
methyl (2S)-3-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 140891561
tert-butyl 4-[[3-bromo-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidine-1-carboxylate
CID 150238328
tert-butyl N-[4-[1-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethenyl]phenyl]carbamate
CID 171801319
tert-butyl (2R,3R)-3-[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2-methylpyrrolidine-1-carboxylate
CID 177243048
6-chloro-4-ethoxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 142436040
(3-chloro-4-phenoxyphenyl)-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 170669754
4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline
CID 142494847
tert-butyl N-[4-[[5-[(E,3S)-3-aminobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenyl]carbamate
CID 118346067
tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate
CID 177243059

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate (CID 156845932) is tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Oc2c(C#N)cnc3c2c(Br)cn3COCC[Si](C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate?
The InChIKey is ZMKBGVZZJAGGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrClN4O4Si/c1-25(2,3)35-24(32)30-17-7-8-20(19(27)11-17)34-22-16(12-28)13-29-23-21(22)18(26)14-31(23)15-33-9-10-36(4,5)6/h7-8,11,13-14H,9-10,15H2,1-6H3,(H,30,32).
What are the key properties of tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate?
tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate has a molecular weight of 593.98 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-chlorophenyl]carbamate is sourced from PubChem (CID 156845932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).