2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine

C23H19BrF3N5O2S — CID 155390295

IUPAC2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine
SMILESCCS(=O)(=O)c1cc2c(Br)cccn2c1-c1nc2cc(C(F)(F)F)cnc2n1C.c1ccncc1
InChIInChI=1S/C18H14BrF3N4O2S.C5H5N/c1-3-29(27,28)14-8-13-11(19)5-4-6-26(13)15(14)17-24-12-7-10(18(20,21)22)9-23-16(12)25(17)2;1-2-4-6-5-3-1/h4-9H,3H2,1-2H3;1-5H
InChIKeyPTQSSXOYQIPGFL-UHFFFAOYSA-N
MW566.40 g/mol
LogP5.54
Rot. Bonds3

About 2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine

2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine (PubChem CID 155390295) has the molecular formula C23H19BrF3N5O2S and a molecular weight of 566.40 g/mol. Its IUPAC name is 2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine.

Molecular Properties

Compound Name2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine
PubChem CID155390295
Molecular FormulaC23H19BrF3N5O2S
Molecular Weight566.40 g/mol
Exact Mass565.04
IUPAC Name2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine
SMILESCCS(=O)(=O)c1cc2c(Br)cccn2c1-c1nc2cc(C(F)(F)F)cnc2n1C.c1ccncc1
InChIInChI=1S/C18H14BrF3N4O2S.C5H5N/c1-3-29(27,28)14-8-13-11(19)5-4-6-26(13)15(14)17-24-12-7-10(18(20,21)22)9-23-16(12)25(17)2;1-2-4-6-5-3-1/h4-9H,3H2,1-2H3;1-5H
InChIKeyPTQSSXOYQIPGFL-UHFFFAOYSA-N
XLogP5.54
TPSA82.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.40
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine?
The IUPAC name of 2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine (CID 155390295) is 2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine.
What is the SMILES notation for 2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine?
The canonical SMILES for 2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine is CCS(=O)(=O)c1cc2c(Br)cccn2c1-c1nc2cc(C(F)(F)F)cnc2n1C.c1ccncc1.
What is the InChIKey of 2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine?
The InChIKey is PTQSSXOYQIPGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N4O2S.C5H5N/c1-3-29(27,28)14-8-13-11(19)5-4-6-26(13)15(14)17-24-12-7-10(18(20,21)22)9-23-16(12)25(17)2;1-2-4-6-5-3-1/h4-9H,3H2,1-2H3;1-5H.
What are the key properties of 2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine?
2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine has a molecular weight of 566.40 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-2-ethylsulfonylindolizin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;pyridine is sourced from PubChem (CID 155390295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).