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

C26H26FN3O2 — CID 10550633

IUPAC3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC(=O)O)c2ccccc2F)cc1
InChIInChI=1S/C26H26FN3O2/c1-4-23-29-25-16(2)13-17(3)28-26(25)30(23)15-18-9-11-19(12-10-18)21(14-24(31)32)20-7-5-6-8-22(20)27/h5-13,21H,4,14-15H2,1-3H3,(H,31,32)
InChIKeyGITTWZFFIVZQDR-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.40
Rot. Bonds7

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

3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid (PubChem CID 10550633) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid
PubChem CID10550633
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC(=O)O)c2ccccc2F)cc1
InChIInChI=1S/C26H26FN3O2/c1-4-23-29-25-16(2)13-17(3)28-26(25)30(23)15-18-9-11-19(12-10-18)21(14-24(31)32)20-7-5-6-8-22(20)27/h5-13,21H,4,14-15H2,1-3H3,(H,31,32)
InChIKeyGITTWZFFIVZQDR-UHFFFAOYSA-N
XLogP5.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.40
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]-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid (CID 10550633) is 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC(=O)O)c2ccccc2F)cc1.
What is the InChIKey of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid?
The InChIKey is GITTWZFFIVZQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-4-23-29-25-16(2)13-17(3)28-26(25)30(23)15-18-9-11-19(12-10-18)21(14-24(31)32)20-7-5-6-8-22(20)27/h5-13,21H,4,14-15H2,1-3H3,(H,31,32).
What are the key properties of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid?
3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(2-fluorophenyl)propanoic acid has a molecular weight of 431.51 g/mol, XLogP of 5.40, 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]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 10550633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).