benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid

C33H22Br2N6O4 — CID 159496558

IUPACbenzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ncc3ccc(Br)cn23)n1.O=C(OCc1ccccc1)c1cccc(-c2ncc3ccc(Br)cn23)n1
InChIInChI=1S/C20H14BrN3O2.C13H8BrN3O2/c21-15-9-10-16-11-22-19(24(16)12-15)17-7-4-8-18(23-17)20(25)26-13-14-5-2-1-3-6-14;14-8-4-5-9-6-15-12(17(9)7-8)10-2-1-3-11(16-10)13(18)19/h1-12H,13H2;1-7H,(H,18,19)
InChIKeyLYVXASUWOBAVBK-UHFFFAOYSA-N
MW726.39 g/mol
LogP7.37
Rot. Bonds6

About benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid

benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid (PubChem CID 159496558) has the molecular formula C33H22Br2N6O4 and a molecular weight of 726.39 g/mol. Its IUPAC name is benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebenzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid
PubChem CID159496558
Molecular FormulaC33H22Br2N6O4
Molecular Weight726.39 g/mol
Exact Mass724.01
IUPAC Namebenzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ncc3ccc(Br)cn23)n1.O=C(OCc1ccccc1)c1cccc(-c2ncc3ccc(Br)cn23)n1
InChIInChI=1S/C20H14BrN3O2.C13H8BrN3O2/c21-15-9-10-16-11-22-19(24(16)12-15)17-7-4-8-18(23-17)20(25)26-13-14-5-2-1-3-6-14;14-8-4-5-9-6-15-12(17(9)7-8)10-2-1-3-11(16-10)13(18)19/h1-12H,13H2;1-7H,(H,18,19)
InChIKeyLYVXASUWOBAVBK-UHFFFAOYSA-N
XLogP7.37
TPSA123.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.39
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid with MolForge

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Related Compounds

5-[8-Morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxylic acid
CID 123133235
1-Bromo-6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine;methane;methanol;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 159525604
6-Ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylic acid;methyl 6-ethyl-3-(trifluoromethyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 159804187
Sodium;methyl 8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carboxylate;8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carboxylic acid;hydroxide
CID 167712152
Ethyl 3-(4-bromophenyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 154719905
Ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 19044788
Ethyl 7-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 19044795
Tert-butyl 6-[(6-bromoimidazo[1,2-a]pyridin-8-yl)amino]-3-piperidin-4-ylpyridine-2-carboxylate
CID 89615918
5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]pyridine-2-carboxylic acid
CID 117728008
Benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate
CID 118663999
6-(6-Bromoimidazo[1,5-a]pyridin-3-yl)-2-pyridinecarboxylic acid
CID 118664408
Butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate
CID 118670576

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid?
The IUPAC name of benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid (CID 159496558) is benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid?
The canonical SMILES for benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2ncc3ccc(Br)cn23)n1.O=C(OCc1ccccc1)c1cccc(-c2ncc3ccc(Br)cn23)n1.
What is the InChIKey of benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid?
The InChIKey is LYVXASUWOBAVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O2.C13H8BrN3O2/c21-15-9-10-16-11-22-19(24(16)12-15)17-7-4-8-18(23-17)20(25)26-13-14-5-2-1-3-6-14;14-8-4-5-9-6-15-12(17(9)7-8)10-2-1-3-11(16-10)13(18)19/h1-12H,13H2;1-7H,(H,18,19).
What are the key properties of benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid?
benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid has a molecular weight of 726.39 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate;6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 159496558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).