butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate

C17H16BrN3O2 — CID 118670576

IUPACbutyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cccc(-c2ncc3ccc(Br)cn23)n1
InChIInChI=1S/C17H16BrN3O2/c1-2-3-9-23-17(22)15-6-4-5-14(20-15)16-19-10-13-8-7-12(18)11-21(13)16/h4-8,10-11H,2-3,9H2,1H3
InChIKeyIPFCQOSZHUSKSA-UHFFFAOYSA-N
MW374.24 g/mol
LogP4.12
Rot. Bonds5

About butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate

butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate (PubChem CID 118670576) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate
PubChem CID118670576
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Namebutyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cccc(-c2ncc3ccc(Br)cn23)n1
InChIInChI=1S/C17H16BrN3O2/c1-2-3-9-23-17(22)15-6-4-5-14(20-15)16-19-10-13-8-7-12(18)11-21(13)16/h4-8,10-11H,2-3,9H2,1H3
InChIKeyIPFCQOSZHUSKSA-UHFFFAOYSA-N
XLogP4.12
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate?
The IUPAC name of butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate (CID 118670576) is butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate.
What is the SMILES notation for butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate?
The canonical SMILES for butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate is CCCCOC(=O)c1cccc(-c2ncc3ccc(Br)cn23)n1.
What is the InChIKey of butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate?
The InChIKey is IPFCQOSZHUSKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-2-3-9-23-17(22)15-6-4-5-14(20-15)16-19-10-13-8-7-12(18)11-21(13)16/h4-8,10-11H,2-3,9H2,1H3.
What are the key properties of butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate?
butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate has a molecular weight of 374.24 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(6-bromoimidazo[1,5-a]pyridin-3-yl)pyridine-2-carboxylate is sourced from PubChem (CID 118670576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).