2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid

C26H26BrN3O2 — CID 10624963

IUPAC2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(Br)C(=O)O)cc1
InChIInChI=1S/C26H26BrN3O2/c1-4-21-29-24-16(2)14-17(3)28-25(24)30(21)15-18-10-12-20(13-11-18)22(23(27)26(31)32)19-8-6-5-7-9-19/h5-14,22-23H,4,15H2,1-3H3,(H,31,32)
InChIKeyULXYLNLYZUYLJG-UHFFFAOYSA-N
MW492.42 g/mol
LogP5.64
Rot. Bonds7

About 2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid

2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid (PubChem CID 10624963) has the molecular formula C26H26BrN3O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
PubChem CID10624963
Molecular FormulaC26H26BrN3O2
Molecular Weight492.42 g/mol
Exact Mass491.12
IUPAC Name2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(Br)C(=O)O)cc1
InChIInChI=1S/C26H26BrN3O2/c1-4-21-29-24-16(2)14-17(3)28-25(24)30(21)15-18-10-12-20(13-11-18)22(23(27)26(31)32)19-8-6-5-7-9-19/h5-14,22-23H,4,15H2,1-3H3,(H,31,32)
InChIKeyULXYLNLYZUYLJG-UHFFFAOYSA-N
XLogP5.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
The IUPAC name of 2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid (CID 10624963) is 2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(Br)C(=O)O)cc1.
What is the InChIKey of 2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
The InChIKey is ULXYLNLYZUYLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O2/c1-4-21-29-24-16(2)14-17(3)28-25(24)30(21)15-18-10-12-20(13-11-18)22(23(27)26(31)32)19-8-6-5-7-9-19/h5-14,22-23H,4,15H2,1-3H3,(H,31,32).
What are the key properties of 2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid has a molecular weight of 492.42 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 10624963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).