[1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

C17H12F4IN3O6S — CID 59717446

IUPAC[1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)c2c(=O)n(C)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O
InChIInChI=1S/C17H12F4IN3O6S/c1-7-12(31-32(29,30)17(19,20)21)11-13(23(2)14(7)26)25(16(28)24(3)15(11)27)10-5-4-8(22)6-9(10)18/h4-6H,1-3H3
InChIKeyDYEFJFDXOBHVEU-UHFFFAOYSA-N
MW589.26 g/mol
LogP1.67
Rot. Bonds3

About [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate

[1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (PubChem CID 59717446) has the molecular formula C17H12F4IN3O6S and a molecular weight of 589.26 g/mol. Its IUPAC name is [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
PubChem CID59717446
Molecular FormulaC17H12F4IN3O6S
Molecular Weight589.26 g/mol
Exact Mass588.94
IUPAC Name[1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)c2c(=O)n(C)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O
InChIInChI=1S/C17H12F4IN3O6S/c1-7-12(31-32(29,30)17(19,20)21)11-13(23(2)14(7)26)25(16(28)24(3)15(11)27)10-5-4-8(22)6-9(10)18/h4-6H,1-3H3
InChIKeyDYEFJFDXOBHVEU-UHFFFAOYSA-N
XLogP1.67
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate (CID 59717446) is [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)c2c(=O)n(C)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O.
What is the InChIKey of [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
The InChIKey is DYEFJFDXOBHVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4IN3O6S/c1-7-12(31-32(29,30)17(19,20)21)11-13(23(2)14(7)26)25(16(28)24(3)15(11)27)10-5-4-8(22)6-9(10)18/h4-6H,1-3H3.
What are the key properties of [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate?
[1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate has a molecular weight of 589.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoro-4-iodophenyl)-3,6,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59717446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).