[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid

C22H29BrN4O3Si — CID 66820473

IUPAC[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid
SMILESC[Si](C)(C)CCOCn1c(CN(CCc2ccccc2)C(=O)O)nc2cc(Br)cnc21
InChIInChI=1S/C22H29BrN4O3Si/c1-31(2,3)12-11-30-16-27-20(25-19-13-18(23)14-24-21(19)27)15-26(22(28)29)10-9-17-7-5-4-6-8-17/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,28,29)
InChIKeyCTKBKWYKLQQHSN-UHFFFAOYSA-N
MW505.49 g/mol
LogP5.23
Rot. Bonds10

About [6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid

[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid (PubChem CID 66820473) has the molecular formula C22H29BrN4O3Si and a molecular weight of 505.49 g/mol. Its IUPAC name is [6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid.

Molecular Properties

Compound Name[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid
PubChem CID66820473
Molecular FormulaC22H29BrN4O3Si
Molecular Weight505.49 g/mol
Exact Mass504.12
IUPAC Name[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid
SMILESC[Si](C)(C)CCOCn1c(CN(CCc2ccccc2)C(=O)O)nc2cc(Br)cnc21
InChIInChI=1S/C22H29BrN4O3Si/c1-31(2,3)12-11-30-16-27-20(25-19-13-18(23)14-24-21(19)27)15-26(22(28)29)10-9-17-7-5-4-6-8-17/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,28,29)
InChIKeyCTKBKWYKLQQHSN-UHFFFAOYSA-N
XLogP5.23
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.23
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 [6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid?
The IUPAC name of [6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid (CID 66820473) is [6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid.
What is the SMILES notation for [6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid?
The canonical SMILES for [6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid is C[Si](C)(C)CCOCn1c(CN(CCc2ccccc2)C(=O)O)nc2cc(Br)cnc21.
What is the InChIKey of [6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid?
The InChIKey is CTKBKWYKLQQHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O3Si/c1-31(2,3)12-11-30-16-27-20(25-19-13-18(23)14-24-21(19)27)15-26(22(28)29)10-9-17-7-5-4-6-8-17/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,28,29).
What are the key properties of [6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid?
[6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid has a molecular weight of 505.49 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]methyl-(2-phenylethyl)carbamic acid is sourced from PubChem (CID 66820473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).