3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid

C17H14F3N3O4S — CID 118619597

IUPAC3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid
SMILESCCS(=O)(=O)c1cc(C(=O)O)ccc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C17H14F3N3O4S/c1-3-28(26,27)13-6-9(16(24)25)4-5-11(13)14-22-12-7-10(17(18,19)20)8-21-15(12)23(14)2/h4-8H,3H2,1-2H3,(H,24,25)
InChIKeyFDZHYCHUDIRZPI-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.15
Rot. Bonds4

About 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid

3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid (PubChem CID 118619597) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid
PubChem CID118619597
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid
SMILESCCS(=O)(=O)c1cc(C(=O)O)ccc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C17H14F3N3O4S/c1-3-28(26,27)13-6-9(16(24)25)4-5-11(13)14-22-12-7-10(17(18,19)20)8-21-15(12)23(14)2/h4-8H,3H2,1-2H3,(H,24,25)
InChIKeyFDZHYCHUDIRZPI-UHFFFAOYSA-N
XLogP3.15
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid?
The IUPAC name of 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid (CID 118619597) is 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid?
The canonical SMILES for 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid is CCS(=O)(=O)c1cc(C(=O)O)ccc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid?
The InChIKey is FDZHYCHUDIRZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c1-3-28(26,27)13-6-9(16(24)25)4-5-11(13)14-22-12-7-10(17(18,19)20)8-21-15(12)23(14)2/h4-8H,3H2,1-2H3,(H,24,25).
What are the key properties of 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid?
3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid has a molecular weight of 413.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 118619597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).