ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate

C26H24BrN3O2 — CID 56645853

IUPACethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(Br)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1
InChIInChI=1S/C26H24BrN3O2/c1-2-32-25(31)19-15-21(27)24-29-22(23(30(24)16-19)18-7-4-3-5-8-18)17-9-11-20(12-10-17)26(28)13-6-14-26/h3-5,7-12,15-16H,2,6,13-14,28H2,1H3
InChIKeyXJZYLKQYZWOOKZ-UHFFFAOYSA-N
MW490.40 g/mol
LogP5.95
Rot. Bonds5

About ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate

ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate (PubChem CID 56645853) has the molecular formula C26H24BrN3O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
PubChem CID56645853
Molecular FormulaC26H24BrN3O2
Molecular Weight490.40 g/mol
Exact Mass489.11
IUPAC Nameethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(Br)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1
InChIInChI=1S/C26H24BrN3O2/c1-2-32-25(31)19-15-21(27)24-29-22(23(30(24)16-19)18-7-4-3-5-8-18)17-9-11-20(12-10-17)26(28)13-6-14-26/h3-5,7-12,15-16H,2,6,13-14,28H2,1H3
InChIKeyXJZYLKQYZWOOKZ-UHFFFAOYSA-N
XLogP5.95
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate (CID 56645853) is ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate is CCOC(=O)c1cc(Br)c2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1.
What is the InChIKey of ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate?
The InChIKey is XJZYLKQYZWOOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2/c1-2-32-25(31)19-15-21(27)24-29-22(23(30(24)16-19)18-7-4-3-5-8-18)17-9-11-20(12-10-17)26(28)13-6-14-26/h3-5,7-12,15-16H,2,6,13-14,28H2,1H3.
What are the key properties of ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate?
ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate has a molecular weight of 490.40 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-aminocyclobutyl)phenyl]-8-bromo-3-phenylimidazo[1,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 56645853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).