3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline

C20H15F5N4O2S — CID 129099949

IUPAC3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline
SMILESCCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)C(F)(F)F)cnc2n1C
InChIInChI=1S/C20H15F5N4O2S/c1-3-32(30,31)15-8-11-6-4-5-7-13(11)27-16(15)18-28-14-9-12(10-26-17(14)29(18)2)19(21,22)20(23,24)25/h4-10H,3H2,1-2H3
InChIKeyUOQFGAIENKENKC-UHFFFAOYSA-N
MW470.42 g/mol
LogP4.63
Rot. Bonds4

About 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline

3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline (PubChem CID 129099949) has the molecular formula C20H15F5N4O2S and a molecular weight of 470.42 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline
PubChem CID129099949
Molecular FormulaC20H15F5N4O2S
Molecular Weight470.42 g/mol
Exact Mass470.08
IUPAC Name3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline
SMILESCCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)C(F)(F)F)cnc2n1C
InChIInChI=1S/C20H15F5N4O2S/c1-3-32(30,31)15-8-11-6-4-5-7-13(11)27-16(15)18-28-14-9-12(10-26-17(14)29(18)2)19(21,22)20(23,24)25/h4-10H,3H2,1-2H3
InChIKeyUOQFGAIENKENKC-UHFFFAOYSA-N
XLogP4.63
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline?
The IUPAC name of 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline (CID 129099949) is 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline.
What is the SMILES notation for 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline?
The canonical SMILES for 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline is CCS(=O)(=O)c1cc2ccccc2nc1-c1nc2cc(C(F)(F)C(F)(F)F)cnc2n1C.
What is the InChIKey of 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline?
The InChIKey is UOQFGAIENKENKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O2S/c1-3-32(30,31)15-8-11-6-4-5-7-13(11)27-16(15)18-28-14-9-12(10-26-17(14)29(18)2)19(21,22)20(23,24)25/h4-10H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline?
3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline has a molecular weight of 470.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]quinoline is sourced from PubChem (CID 129099949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).