2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C18H14F8N4O3S — CID 118900946

IUPAC2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C18H14F8N4O3S/c1-4-34(32,33)10-5-8(16(19,20)18(24,25)26)7-27-12(10)14-28-9-6-11(17(21,22)23)29(2)15(31)13(9)30(14)3/h5-7H,4H2,1-3H3
InChIKeyDJXFOJJVGZINCJ-UHFFFAOYSA-N
MW518.39 g/mol
LogP3.80
Rot. Bonds4

About 2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 118900946) has the molecular formula C18H14F8N4O3S and a molecular weight of 518.39 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID118900946
Molecular FormulaC18H14F8N4O3S
Molecular Weight518.39 g/mol
Exact Mass518.07
IUPAC Name2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C
InChIInChI=1S/C18H14F8N4O3S/c1-4-34(32,33)10-5-8(16(19,20)18(24,25)26)7-27-12(10)14-28-9-6-11(17(21,22)23)29(2)15(31)13(9)30(14)3/h5-7H,4H2,1-3H3
InChIKeyDJXFOJJVGZINCJ-UHFFFAOYSA-N
XLogP3.80
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 118900946) is 2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCS(=O)(=O)c1cc(C(F)(F)C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)n(C)c(=O)c2n1C.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is DJXFOJJVGZINCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F8N4O3S/c1-4-34(32,33)10-5-8(16(19,20)18(24,25)26)7-27-12(10)14-28-9-6-11(17(21,22)23)29(2)15(31)13(9)30(14)3/h5-7H,4H2,1-3H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 518.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(1,1,2,2,2-pentafluoroethyl)-2-pyridinyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 118900946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).