3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine

C17H14F4N4O2S — CID 129040701

IUPAC3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(-c2ccnc(F)c2)n1C
InChIInChI=1S/C17H14F4N4O2S/c1-3-28(26,27)13-7-11(17(19,20)21)8-23-15(13)16-24-9-12(25(16)2)10-4-5-22-14(18)6-10/h4-9H,3H2,1-2H3
InChIKeyQXTLRLJBNRPKJL-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.50
Rot. Bonds4

About 3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine

3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine (PubChem CID 129040701) has the molecular formula C17H14F4N4O2S and a molecular weight of 414.38 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
PubChem CID129040701
Molecular FormulaC17H14F4N4O2S
Molecular Weight414.38 g/mol
Exact Mass414.08
IUPAC Name3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(-c2ccnc(F)c2)n1C
InChIInChI=1S/C17H14F4N4O2S/c1-3-28(26,27)13-7-11(17(19,20)21)8-23-15(13)16-24-9-12(25(16)2)10-4-5-22-14(18)6-10/h4-9H,3H2,1-2H3
InChIKeyQXTLRLJBNRPKJL-UHFFFAOYSA-N
XLogP3.50
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine (CID 129040701) is 3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ncc(-c2ccnc(F)c2)n1C.
What is the InChIKey of 3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is QXTLRLJBNRPKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4O2S/c1-3-28(26,27)13-7-11(17(19,20)21)8-23-15(13)16-24-9-12(25(16)2)10-4-5-22-14(18)6-10/h4-9H,3H2,1-2H3.
What are the key properties of 3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine?
3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 414.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 129040701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).