2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

C17H13F6N3OS — CID 88585763

IUPAC2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)c1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C17H13F6N3OS/c1-3-28(27)13-7-9(16(18,19)20)4-5-11(13)14-25-12-6-10(17(21,22)23)8-24-15(12)26(14)2/h4-8H,3H2,1-2H3
InChIKeyDMLYXFJLWDGGEF-UHFFFAOYSA-N
MW421.37 g/mol
LogP4.80
Rot. Bonds3

About 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 88585763) has the molecular formula C17H13F6N3OS and a molecular weight of 421.37 g/mol. Its IUPAC name is 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID88585763
Molecular FormulaC17H13F6N3OS
Molecular Weight421.37 g/mol
Exact Mass421.07
IUPAC Name2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)c1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C17H13F6N3OS/c1-3-28(27)13-7-9(16(18,19)20)4-5-11(13)14-25-12-6-10(17(21,22)23)8-24-15(12)26(14)2/h4-8H,3H2,1-2H3
InChIKeyDMLYXFJLWDGGEF-UHFFFAOYSA-N
XLogP4.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 88585763) is 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is CCS(=O)c1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is DMLYXFJLWDGGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3OS/c1-3-28(27)13-7-9(16(18,19)20)4-5-11(13)14-25-12-6-10(17(21,22)23)8-24-15(12)26(14)2/h4-8H,3H2,1-2H3.
What are the key properties of 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 421.37 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfinyl-4-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 88585763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).