5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C23H18F6N4O3S — CID 118900962

About 5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 118900962) has the molecular formula C23H18F6N4O3S and a molecular weight of 544.48 g/mol. Its IUPAC name is 5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

• Compound Name: 5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
• PubChem CID: 118900962
• Molecular Formula: C23H18F6N4O3S
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.10
• IUPAC Name: 5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
• SMILES: CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)n(Cc3ccccc3)c(=O)c2n1C
• InChI: InChI=1S/C23H18F6N4O3S/c1-3-37(35,36)16-9-14(22(24,25)26)11-30-18(16)20-31-15-10-17(23(27,28)29)33(21(34)19(15)32(20)2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3
• InChIKey: YXRQDNRVTIXUAO-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 86.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

The IUPAC name of 5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 118900962) is 5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

What is the SMILES notation for 5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

The canonical SMILES for 5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)n(Cc3ccccc3)c(=O)c2n1C.

What is the InChIKey of 5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

The InChIKey is YXRQDNRVTIXUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4O3S/c1-3-37(35,36)16-9-14(22(24,25)26)11-30-18(16)20-31-15-10-17(23(27,28)29)33(21(34)19(15)32(20)2)12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3.

What are the key properties of 5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?

5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 544.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 118900962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).