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

C21H16FN3O2S — CID 20887265

IUPAC4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1
InChIInChI=1S/C21H16FN3O2S/c22-17-9-5-15(6-10-17)13-28-21-24-18-2-1-11-23-19(18)25(21)12-14-3-7-16(8-4-14)20(26)27/h1-11H,12-13H2,(H,26,27)
InChIKeyNLWQNEVQISFPLI-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.61
Rot. Bonds6

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

4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid (PubChem CID 20887265) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid
PubChem CID20887265
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1
InChIInChI=1S/C21H16FN3O2S/c22-17-9-5-15(6-10-17)13-28-21-24-18-2-1-11-23-19(18)25(21)12-14-3-7-16(8-4-14)20(26)27/h1-11H,12-13H2,(H,26,27)
InChIKeyNLWQNEVQISFPLI-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

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

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Related Compounds

3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
Zolpidem carboxylic acid
CID 11966044
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
2,7-Dimethyl-3-{[(4-methylbenzoyl)oxy]ethanimidoyl}imidazo[1,2-a]pyridine
CID 5524230
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
4-[(2-Hexylbenzimidazol-1-yl)methyl]benzoic acid
CID 15129921
4-[(2-Butylbenzimidazol-1-yl)methyl]-3-fluorobenzoic acid
CID 15129933
2-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
CID 19008869
4-[8-(2,6-Dimethylphenylamino)imidazo[1,5-a]-pyrazin-5-yl]benzoic acid
CID 44422549
3-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523011
4-[2-[8-[(3-Fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]benzoic acid
CID 89523537
3-Fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978640

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid (CID 20887265) is 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1.
What is the InChIKey of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid?
The InChIKey is NLWQNEVQISFPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-17-9-5-15(6-10-17)13-28-21-24-18-2-1-11-23-19(18)25(21)12-14-3-7-16(8-4-14)20(26)27/h1-11H,12-13H2,(H,26,27).
What are the key properties of 4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid?
4-[[2-[(4-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-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 20887265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).