2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid

C23H18F3N3O3S — CID 68838833

IUPAC2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(SCc2ccnc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c23)cc1)C(=O)O
InChIInChI=1S/C23H18F3N3O3S/c1-13(22(30)31)32-17-6-8-18(9-7-17)33-12-15-10-11-27-21-19(15)28-20(29-21)14-2-4-16(5-3-14)23(24,25)26/h2-11,13H,12H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyCDTUZXYPYAREDL-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.79
Rot. Bonds7

About 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid

2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid (PubChem CID 68838833) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid
PubChem CID68838833
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC Name2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(SCc2ccnc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c23)cc1)C(=O)O
InChIInChI=1S/C23H18F3N3O3S/c1-13(22(30)31)32-17-6-8-18(9-7-17)33-12-15-10-11-27-21-19(15)28-20(29-21)14-2-4-16(5-3-14)23(24,25)26/h2-11,13H,12H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyCDTUZXYPYAREDL-UHFFFAOYSA-N
XLogP5.79
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid (CID 68838833) is 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid is CC(Oc1ccc(SCc2ccnc3nc(-c4ccc(C(F)(F)F)cc4)[nH]c23)cc1)C(=O)O.
What is the InChIKey of 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid?
The InChIKey is CDTUZXYPYAREDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c1-13(22(30)31)32-17-6-8-18(9-7-17)33-12-15-10-11-27-21-19(15)28-20(29-21)14-2-4-16(5-3-14)23(24,25)26/h2-11,13H,12H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid?
2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid has a molecular weight of 473.48 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]methylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 68838833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).