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

C17H17BrN4O3 — CID 97085437

IUPAC[(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate
SMILESCC(C)Oc1cncc(C(=O)O[C@@H](C)c2nc3ncc(Br)cc3[nH]2)c1
InChIInChI=1S/C17H17BrN4O3/c1-9(2)24-13-4-11(6-19-8-13)17(23)25-10(3)15-21-14-5-12(18)7-20-16(14)22-15/h4-10H,1-3H3,(H,20,21,22)/t10-/m0/s1
InChIKeyASLUUYZMUIXASS-JTQLQIEISA-N
MW405.25 g/mol
LogP3.82
Rot. Bonds5

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

[(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate (PubChem CID 97085437) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is [(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate
PubChem CID97085437
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name[(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate
SMILESCC(C)Oc1cncc(C(=O)O[C@@H](C)c2nc3ncc(Br)cc3[nH]2)c1
InChIInChI=1S/C17H17BrN4O3/c1-9(2)24-13-4-11(6-19-8-13)17(23)25-10(3)15-21-14-5-12(18)7-20-16(14)22-15/h4-10H,1-3H3,(H,20,21,22)/t10-/m0/s1
InChIKeyASLUUYZMUIXASS-JTQLQIEISA-N
XLogP3.82
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate?
The IUPAC name of [(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate (CID 97085437) is [(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate.
What is the SMILES notation for [(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate?
The canonical SMILES for [(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate is CC(C)Oc1cncc(C(=O)O[C@@H](C)c2nc3ncc(Br)cc3[nH]2)c1.
What is the InChIKey of [(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate?
The InChIKey is ASLUUYZMUIXASS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-9(2)24-13-4-11(6-19-8-13)17(23)25-10(3)15-21-14-5-12(18)7-20-16(14)22-15/h4-10H,1-3H3,(H,20,21,22)/t10-/m0/s1.
What are the key properties of [(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate?
[(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate has a molecular weight of 405.25 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] 5-propan-2-yloxypyridine-3-carboxylate is sourced from PubChem (CID 97085437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).