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

C19H25BrN4O3 — CID 99808802

IUPAC[(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1)c1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C19H25BrN4O3/c1-11(15-22-14-8-13(20)9-21-16(14)23-15)27-17(25)12-6-5-7-24(10-12)18(26)19(2,3)4/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,22,23)/t11-,12+/m1/s1
InChIKeyAWKQRTDEYKLINP-NEPJUHHUSA-N
MW437.34 g/mol
LogP3.61
Rot. Bonds3

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

[(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate (PubChem CID 99808802) has the molecular formula C19H25BrN4O3 and a molecular weight of 437.34 g/mol. Its IUPAC name is [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
PubChem CID99808802
Molecular FormulaC19H25BrN4O3
Molecular Weight437.34 g/mol
Exact Mass436.11
IUPAC Name[(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1)c1nc2ncc(Br)cc2[nH]1
InChIInChI=1S/C19H25BrN4O3/c1-11(15-22-14-8-13(20)9-21-16(14)23-15)27-17(25)12-6-5-7-24(10-12)18(26)19(2,3)4/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,22,23)/t11-,12+/m1/s1
InChIKeyAWKQRTDEYKLINP-NEPJUHHUSA-N
XLogP3.61
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate?
The IUPAC name of [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate (CID 99808802) is [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate.
What is the SMILES notation for [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate?
The canonical SMILES for [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate is C[C@@H](OC(=O)[C@H]1CCCN(C(=O)C(C)(C)C)C1)c1nc2ncc(Br)cc2[nH]1.
What is the InChIKey of [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate?
The InChIKey is AWKQRTDEYKLINP-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H25BrN4O3/c1-11(15-22-14-8-13(20)9-21-16(14)23-15)27-17(25)12-6-5-7-24(10-12)18(26)19(2,3)4/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,22,23)/t11-,12+/m1/s1.
What are the key properties of [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate?
[(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate has a molecular weight of 437.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)ethyl] (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate is sourced from PubChem (CID 99808802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).