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

C28H31N3O2 — CID 10718009

IUPAC3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C28H31N3O2/c1-6-23-30-25-18(2)16-19(3)29-26(25)31(23)17-20-12-14-22(15-13-20)24(28(4,5)27(32)33)21-10-8-7-9-11-21/h7-16,24H,6,17H2,1-5H3,(H,32,33)
InChIKeyQLKODLIGDXTHEU-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.90
Rot. Bonds7

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

3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid (PubChem CID 10718009) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid
PubChem CID10718009
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C28H31N3O2/c1-6-23-30-25-18(2)16-19(3)29-26(25)31(23)17-20-12-14-22(15-13-20)24(28(4,5)27(32)33)21-10-8-7-9-11-21/h7-16,24H,6,17H2,1-5H3,(H,32,33)
InChIKeyQLKODLIGDXTHEU-UHFFFAOYSA-N
XLogP5.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid (CID 10718009) is 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid?
The InChIKey is QLKODLIGDXTHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-6-23-30-25-18(2)16-19(3)29-26(25)31(23)17-20-12-14-22(15-13-20)24(28(4,5)27(32)33)21-10-8-7-9-11-21/h7-16,24H,6,17H2,1-5H3,(H,32,33).
What are the key properties of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid?
3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid has a molecular weight of 441.58 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2,2-dimethyl-3-phenylpropanoic acid is sourced from PubChem (CID 10718009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).