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

C21H16FN3O2S — CID 53213142

IUPAC4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3cccnc3n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FN3O2S/c22-17-9-5-14(6-10-17)12-25-19-18(2-1-11-23-19)24-21(25)28-13-15-3-7-16(8-4-15)20(26)27/h1-11H,12-13H2,(H,26,27)
InChIKeyFREIZWJTORMNIN-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.61
Rot. Bonds6

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

4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 53213142) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID53213142
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc3cccnc3n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FN3O2S/c22-17-9-5-14(6-10-17)12-25-19-18(2-1-11-23-19)24-21(25)28-13-15-3-7-16(8-4-15)20(26)27/h1-11H,12-13H2,(H,26,27)
InChIKeyFREIZWJTORMNIN-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-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid (CID 53213142) is 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nc3cccnc3n2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is FREIZWJTORMNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-17-9-5-14(6-10-17)12-25-19-18(2-1-11-23-19)24-21(25)28-13-15-3-7-16(8-4-15)20(26)27/h1-11H,12-13H2,(H,26,27).
What are the key properties of 4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid?
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]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-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 53213142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).