4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one

C20H21BrClN5O3Si — CID 140863097

IUPAC4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one
SMILESC[Si](C)(C)CCOCn1c(Cl)nc2nccc(-c3noc(=O)n3-c3cccc(Br)c3)c21
InChIInChI=1S/C20H21BrClN5O3Si/c1-31(2,3)10-9-29-12-26-16-15(7-8-23-17(16)24-19(26)22)18-25-30-20(28)27(18)14-6-4-5-13(21)11-14/h4-8,11H,9-10,12H2,1-3H3
InChIKeyRBUKXAHCZXRWFA-UHFFFAOYSA-N
MW522.86 g/mol
LogP4.97
Rot. Bonds7

About 4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one

4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one (PubChem CID 140863097) has the molecular formula C20H21BrClN5O3Si and a molecular weight of 522.86 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one
PubChem CID140863097
Molecular FormulaC20H21BrClN5O3Si
Molecular Weight522.86 g/mol
Exact Mass521.03
IUPAC Name4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one
SMILESC[Si](C)(C)CCOCn1c(Cl)nc2nccc(-c3noc(=O)n3-c3cccc(Br)c3)c21
InChIInChI=1S/C20H21BrClN5O3Si/c1-31(2,3)10-9-29-12-26-16-15(7-8-23-17(16)24-19(26)22)18-25-30-20(28)27(18)14-6-4-5-13(21)11-14/h4-8,11H,9-10,12H2,1-3H3
InChIKeyRBUKXAHCZXRWFA-UHFFFAOYSA-N
XLogP4.97
TPSA87.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.86
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridine-7-carboxylate
CID 140752402
2-[[2-(4-bromo-2-pyridinyl)-4,5-dimethylimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140796375
ethyl 7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-c]pyridine-2-carboxylate
CID 166476125
2,7-dichloro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 156800676
2-[[4-bromo-5-(2-chloropyrimidin-4-yl)-2-phenylimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 59137278
2,5-dimethyl-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 70196598
ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
CID 145190736
3-bromo-4-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]pyrrole-2,5-dione
CID 10764648
2-[(2-chloro-6-methylpyrrolo[3,2-d]pyrimidin-5-yl)methoxy]ethyl-trimethylsilane
CID 164881290
2-bromo-3-(2-trimethylsilylethoxymethyl)-5H-imidazo[4,5-c]pyridin-4-one
CID 23137328
1-(3-bromophenyl)-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]ethane-1,2-dione
CID 59772725
ethyl 5-bromo-7-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
CID 169003747

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one (CID 140863097) is 4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one is C[Si](C)(C)CCOCn1c(Cl)nc2nccc(-c3noc(=O)n3-c3cccc(Br)c3)c21.
What is the InChIKey of 4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is RBUKXAHCZXRWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN5O3Si/c1-31(2,3)10-9-29-12-26-16-15(7-8-23-17(16)24-19(26)22)18-25-30-20(28)27(18)14-6-4-5-13(21)11-14/h4-8,11H,9-10,12H2,1-3H3.
What are the key properties of 4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one?
4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 522.86 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-[2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-7-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 140863097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).