4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid

C21H16FN3O2S — CID 20887406

IUPAC4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(SCc3ccccc3F)nc3cccnc32)cc1
InChIInChI=1S/C21H16FN3O2S/c22-17-5-2-1-4-16(17)13-28-21-24-18-6-3-11-23-19(18)25(21)12-14-7-9-15(10-8-14)20(26)27/h1-11H,12-13H2,(H,26,27)
InChIKeyVJIDJTYJIBAAJI-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.61
Rot. Bonds6

About 4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid

4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid (PubChem CID 20887406) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid
PubChem CID20887406
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(SCc3ccccc3F)nc3cccnc32)cc1
InChIInChI=1S/C21H16FN3O2S/c22-17-5-2-1-4-16(17)13-28-21-24-18-6-3-11-23-19(18)25(21)12-14-7-9-15(10-8-14)20(26)27/h1-11H,12-13H2,(H,26,27)
InChIKeyVJIDJTYJIBAAJI-UHFFFAOYSA-N
XLogP4.61
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid (CID 20887406) is 4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2c(SCc3ccccc3F)nc3cccnc32)cc1.
What is the InChIKey of 4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid?
The InChIKey is VJIDJTYJIBAAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-17-5-2-1-4-16(17)13-28-21-24-18-6-3-11-23-19(18)25(21)12-14-7-9-15(10-8-14)20(26)27/h1-11H,12-13H2,(H,26,27).
What are the key properties of 4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid?
4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid has a molecular weight of 393.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 20887406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).