tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C26H34BrF2N3O3Si — CID 154629076

IUPACtert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1nc2ccn(COCC[Si](C)(C)C)c2cc1Br
InChIInChI=1S/C26H34BrF2N3O3Si/c1-26(2,3)35-25(33)31-22(13-17-11-18(28)14-19(29)12-17)24-20(27)15-23-21(30-24)7-8-32(23)16-34-9-10-36(4,5)6/h7-8,11-12,14-15,22H,9-10,13,16H2,1-6H3,(H,31,33)
InChIKeyCKQTXBGSXCGYPH-UHFFFAOYSA-N
MW582.56 g/mol
LogP7.20
Rot. Bonds9

About tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 154629076) has the molecular formula C26H34BrF2N3O3Si and a molecular weight of 582.56 g/mol. Its IUPAC name is tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID154629076
Molecular FormulaC26H34BrF2N3O3Si
Molecular Weight582.56 g/mol
Exact Mass581.15
IUPAC Nametert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1nc2ccn(COCC[Si](C)(C)C)c2cc1Br
InChIInChI=1S/C26H34BrF2N3O3Si/c1-26(2,3)35-25(33)31-22(13-17-11-18(28)14-19(29)12-17)24-20(27)15-23-21(30-24)7-8-32(23)16-34-9-10-36(4,5)6/h7-8,11-12,14-15,22H,9-10,13,16H2,1-6H3,(H,31,33)
InChIKeyCKQTXBGSXCGYPH-UHFFFAOYSA-N
XLogP7.20
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 154629076) is tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1nc2ccn(COCC[Si](C)(C)C)c2cc1Br.
What is the InChIKey of tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is CKQTXBGSXCGYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrF2N3O3Si/c1-26(2,3)35-25(33)31-22(13-17-11-18(28)14-19(29)12-17)24-20(27)15-23-21(30-24)7-8-32(23)16-34-9-10-36(4,5)6/h7-8,11-12,14-15,22H,9-10,13,16H2,1-6H3,(H,31,33).
What are the key properties of tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 582.56 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 154629076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).