2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

C17H14F3N5O2S — CID 121405225

IUPAC2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc2[nH]cnc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C17H14F3N5O2S/c1-3-28(26,27)14-5-11-10(22-8-23-11)4-9(14)16-24-12-6-15(17(18,19)20)21-7-13(12)25(16)2/h4-8H,3H2,1-2H3,(H,22,23)
InChIKeyUUYXRJQSGTYPEZ-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.32
Rot. Bonds3

About 2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine

2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (PubChem CID 121405225) has the molecular formula C17H14F3N5O2S and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
PubChem CID121405225
Molecular FormulaC17H14F3N5O2S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC Name2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
SMILESCCS(=O)(=O)c1cc2[nH]cnc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C17H14F3N5O2S/c1-3-28(26,27)14-5-11-10(22-8-23-11)4-9(14)16-24-12-6-15(17(18,19)20)21-7-13(12)25(16)2/h4-8H,3H2,1-2H3,(H,22,23)
InChIKeyUUYXRJQSGTYPEZ-UHFFFAOYSA-N
XLogP3.32
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine (CID 121405225) is 2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is CCS(=O)(=O)c1cc2[nH]cnc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
The InChIKey is UUYXRJQSGTYPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S/c1-3-28(26,27)14-5-11-10(22-8-23-11)4-9(14)16-24-12-6-15(17(18,19)20)21-7-13(12)25(16)2/h4-8H,3H2,1-2H3,(H,22,23).
What are the key properties of 2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine?
2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine has a molecular weight of 409.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethylsulfonyl-1H-benzimidazol-5-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 121405225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).