ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane

C20H18F6N6OS — CID 162613781

About ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane

ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane (PubChem CID 162613781) has the molecular formula C20H18F6N6OS and a molecular weight of 504.46 g/mol. Its IUPAC name is ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane
• PubChem CID: 162613781
• Molecular Formula: C20H18F6N6OS
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.12
• IUPAC Name: ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane
• SMILES: [H]N=S(=O)(CC)c1cc2c(cc1-c1nc3cc(C(F)(F)F)ncc3n1C)nc(C(F)(F)F)n2CC
• InChI: InChI=1S/C20H18F6N6OS/c1-4-32-13-8-15(34(27,33)5-2)10(6-11(13)30-18(32)20(24,25)26)17-29-12-7-16(19(21,22)23)28-9-14(12)31(17)3/h6-9,27H,4-5H2,1-3H3
• InChIKey: HUXNWPVOQJAHIA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 89.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane?

The IUPAC name of ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane (CID 162613781) is ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane.

What is the SMILES notation for ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane?

The canonical SMILES for ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane is [H]N=S(=O)(CC)c1cc2c(cc1-c1nc3cc(C(F)(F)F)ncc3n1C)nc(C(F)(F)F)n2CC.

What is the InChIKey of ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane?

The InChIKey is HUXNWPVOQJAHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N6OS/c1-4-32-13-8-15(34(27,33)5-2)10(6-11(13)30-18(32)20(24,25)26)17-29-12-7-16(19(21,22)23)28-9-14(12)31(17)3/h6-9,27H,4-5H2,1-3H3.

What are the key properties of ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane?

ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane has a molecular weight of 504.46 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane is sourced from PubChem (CID 162613781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).