3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

C18H13F9N4O2S — CID 170514762

IUPAC3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCCS(=O)(=O)c1c(-c2ncc(/C=C(\F)C(F)(F)C(F)(F)F)n2C)nc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C18H13F9N4O2S/c1-3-34(32,33)15-13(29-12-5-4-9(8-31(12)15)17(22,23)24)14-28-7-10(30(14)2)6-11(19)16(20,21)18(25,26)27/h4-8H,3H2,1-2H3/b11-6-
InChIKeyKZVMFKTWBNVFCX-WDZFZDKYSA-N
MW520.38 g/mol
LogP5.06
Rot. Bonds5

About 3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine

3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (PubChem CID 170514762) has the molecular formula C18H13F9N4O2S and a molecular weight of 520.38 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
PubChem CID170514762
Molecular FormulaC18H13F9N4O2S
Molecular Weight520.38 g/mol
Exact Mass520.06
IUPAC Name3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
SMILESCCS(=O)(=O)c1c(-c2ncc(/C=C(\F)C(F)(F)C(F)(F)F)n2C)nc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C18H13F9N4O2S/c1-3-34(32,33)15-13(29-12-5-4-9(8-31(12)15)17(22,23)24)14-28-7-10(30(14)2)6-11(19)16(20,21)18(25,26)27/h4-8H,3H2,1-2H3/b11-6-
InChIKeyKZVMFKTWBNVFCX-WDZFZDKYSA-N
XLogP5.06
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2,2-dichloroethenyl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 170514772
3-ethylsulfonyl-2-fluoro-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 163663312
2-[3-ethylsulfonyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetic acid
CID 170659360
ethyl 2-[[[6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl]amino]methyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 165178188
3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 168753793
ethyl 6-(2-cyanopropan-2-yl)-3-ethylsulfonylimidazo[1,2-a]pyridine-2-carboxylate
CID 165178169
3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-8-amine
CID 142305723
3-ethylsulfanyl-2-(1-methylimidazol-2-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 163221579
2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine
CID 166728806
3-ethylsulfonyl-2-[5-(6-fluoro-3-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040706
ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate
CID 155685797
2-[1,2-bis(ethenyl)-5-ethylsulfonylimidazol-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 168917633

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The IUPAC name of 3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine (CID 170514762) is 3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is CCS(=O)(=O)c1c(-c2ncc(/C=C(\F)C(F)(F)C(F)(F)F)n2C)nc2ccc(C(F)(F)F)cn12.
What is the InChIKey of 3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
The InChIKey is KZVMFKTWBNVFCX-WDZFZDKYSA-N. The full InChI is InChI=1S/C18H13F9N4O2S/c1-3-34(32,33)15-13(29-12-5-4-9(8-31(12)15)17(22,23)24)14-28-7-10(30(14)2)6-11(19)16(20,21)18(25,26)27/h4-8H,3H2,1-2H3/b11-6-.
What are the key properties of 3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine?
3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine has a molecular weight of 520.38 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[5-[(Z)-2,3,3,4,4,4-hexafluorobut-1-enyl]-1-methylimidazol-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 170514762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).