3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine

C19H14F8N4O2S — CID 146516943

IUPAC3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ncccc2F)cnc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C19H14F8N4O2S/c1-3-34(32,33)12-7-10(14-11(20)5-4-6-28-14)8-29-15(12)16-30-9-13(31(16)2)17(21,22)18(23,24)19(25,26)27/h4-9H,3H2,1-2H3
InChIKeyUCNKSTUGCSXZCP-UHFFFAOYSA-N
MW514.40 g/mol
LogP4.77
Rot. Bonds6

About 3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine

3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine (PubChem CID 146516943) has the molecular formula C19H14F8N4O2S and a molecular weight of 514.40 g/mol. Its IUPAC name is 3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine
PubChem CID146516943
Molecular FormulaC19H14F8N4O2S
Molecular Weight514.40 g/mol
Exact Mass514.07
IUPAC Name3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine
SMILESCCS(=O)(=O)c1cc(-c2ncccc2F)cnc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C19H14F8N4O2S/c1-3-34(32,33)12-7-10(14-11(20)5-4-6-28-14)8-29-15(12)16-30-9-13(31(16)2)17(21,22)18(23,24)19(25,26)27/h4-9H,3H2,1-2H3
InChIKeyUCNKSTUGCSXZCP-UHFFFAOYSA-N
XLogP4.77
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine?
The IUPAC name of 3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine (CID 146516943) is 3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine.
What is the SMILES notation for 3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine?
The canonical SMILES for 3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine is CCS(=O)(=O)c1cc(-c2ncccc2F)cnc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)F)n1C.
What is the InChIKey of 3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine?
The InChIKey is UCNKSTUGCSXZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F8N4O2S/c1-3-34(32,33)12-7-10(14-11(20)5-4-6-28-14)8-29-15(12)16-30-9-13(31(16)2)17(21,22)18(23,24)19(25,26)27/h4-9H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine?
3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine has a molecular weight of 514.40 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine is sourced from PubChem (CID 146516943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).