2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone

C21H22BrN3O3 — CID 53300573

IUPAC2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2nc3ccc(Br)cn3c2CC(=O)N2CCCC2)cc1OC
InChIInChI=1S/C21H22BrN3O3/c1-27-17-7-5-14(11-18(17)28-2)21-16(12-20(26)24-9-3-4-10-24)25-13-15(22)6-8-19(25)23-21/h5-8,11,13H,3-4,9-10,12H2,1-2H3
InChIKeyYGHHQELQXIOJLP-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.95
Rot. Bonds5

About 2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone

2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 53300573) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone
PubChem CID53300573
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(-c2nc3ccc(Br)cn3c2CC(=O)N2CCCC2)cc1OC
InChIInChI=1S/C21H22BrN3O3/c1-27-17-7-5-14(11-18(17)28-2)21-16(12-20(26)24-9-3-4-10-24)25-13-15(22)6-8-19(25)23-21/h5-8,11,13H,3-4,9-10,12H2,1-2H3
InChIKeyYGHHQELQXIOJLP-UHFFFAOYSA-N
XLogP3.95
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone (CID 53300573) is 2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone is COc1ccc(-c2nc3ccc(Br)cn3c2CC(=O)N2CCCC2)cc1OC.
What is the InChIKey of 2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YGHHQELQXIOJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-27-17-7-5-14(11-18(17)28-2)21-16(12-20(26)24-9-3-4-10-24)25-13-15(22)6-8-19(25)23-21/h5-8,11,13H,3-4,9-10,12H2,1-2H3.
What are the key properties of 2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone?
2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 444.33 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 53300573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).