1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine

C21H26BrF2N3OSi — CID 154629112

IUPAC1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine
SMILESC[Si](C)(C)CCOCn1ccc2nc(C(N)Cc3cc(F)cc(F)c3)c(Br)cc21
InChIInChI=1S/C21H26BrF2N3OSi/c1-29(2,3)7-6-28-13-27-5-4-19-20(27)12-17(22)21(26-19)18(25)10-14-8-15(23)11-16(24)9-14/h4-5,8-9,11-12,18H,6-7,10,13,25H2,1-3H3
InChIKeyIDCZYRVVNIMIMG-UHFFFAOYSA-N
MW482.45 g/mol
LogP5.63
Rot. Bonds8

About 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine

1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine (PubChem CID 154629112) has the molecular formula C21H26BrF2N3OSi and a molecular weight of 482.45 g/mol. Its IUPAC name is 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine.

Molecular Properties

Compound Name1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine
PubChem CID154629112
Molecular FormulaC21H26BrF2N3OSi
Molecular Weight482.45 g/mol
Exact Mass481.10
IUPAC Name1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine
SMILESC[Si](C)(C)CCOCn1ccc2nc(C(N)Cc3cc(F)cc(F)c3)c(Br)cc21
InChIInChI=1S/C21H26BrF2N3OSi/c1-29(2,3)7-6-28-13-27-5-4-19-20(27)12-17(22)21(26-19)18(25)10-14-8-15(23)11-16(24)9-14/h4-5,8-9,11-12,18H,6-7,10,13,25H2,1-3H3
InChIKeyIDCZYRVVNIMIMG-UHFFFAOYSA-N
XLogP5.63
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.45
LogP ≤ 55.63
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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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine?
The IUPAC name of 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine (CID 154629112) is 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine.
What is the SMILES notation for 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine?
The canonical SMILES for 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine is C[Si](C)(C)CCOCn1ccc2nc(C(N)Cc3cc(F)cc(F)c3)c(Br)cc21.
What is the InChIKey of 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine?
The InChIKey is IDCZYRVVNIMIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrF2N3OSi/c1-29(2,3)7-6-28-13-27-5-4-19-20(27)12-17(22)21(26-19)18(25)10-14-8-15(23)11-16(24)9-14/h4-5,8-9,11-12,18H,6-7,10,13,25H2,1-3H3.
What are the key properties of 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine?
1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine has a molecular weight of 482.45 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethanamine is sourced from PubChem (CID 154629112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).