1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate

C17H13BrN6O2 — CID 75524747

IUPAC1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(-n2ccnc2)nc1)c1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C17H13BrN6O2/c1-10(15-22-13-6-12(18)8-21-16(13)23-15)26-17(25)11-2-3-14(20-7-11)24-5-4-19-9-24/h2-10H,1H3,(H,21,22,23)
InChIKeyVHTGIMCWJVYEFO-UHFFFAOYSA-N
MW413.24 g/mol
LogP3.22
Rot. Bonds4

About 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate

1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate (PubChem CID 75524747) has the molecular formula C17H13BrN6O2 and a molecular weight of 413.24 g/mol. Its IUPAC name is 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate
PubChem CID75524747
Molecular FormulaC17H13BrN6O2
Molecular Weight413.24 g/mol
Exact Mass412.03
IUPAC Name1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate
SMILESCC(OC(=O)c1ccc(-n2ccnc2)nc1)c1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C17H13BrN6O2/c1-10(15-22-13-6-12(18)8-21-16(13)23-15)26-17(25)11-2-3-14(20-7-11)24-5-4-19-9-24/h2-10H,1H3,(H,21,22,23)
InChIKeyVHTGIMCWJVYEFO-UHFFFAOYSA-N
XLogP3.22
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate?
The IUPAC name of 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate (CID 75524747) is 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate.
What is the SMILES notation for 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate?
The canonical SMILES for 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate is CC(OC(=O)c1ccc(-n2ccnc2)nc1)c1nc2ncc(Br)cc2[nH]1.
What is the InChIKey of 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate?
The InChIKey is VHTGIMCWJVYEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN6O2/c1-10(15-22-13-6-12(18)8-21-16(13)23-15)26-17(25)11-2-3-14(20-7-11)24-5-4-19-9-24/h2-10H,1H3,(H,21,22,23).
What are the key properties of 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate?
1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate has a molecular weight of 413.24 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl 6-imidazol-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 75524747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).