3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione

C20H19FIN3O4S — CID 66701659

IUPAC3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione
SMILESC=CCC1(S(=O)(=O)n2c(=O)n(-c3ccc(I)cc3F)c3c2cc(C)c(=O)n3C)CC1
InChIInChI=1S/C20H19FIN3O4S/c1-4-7-20(8-9-20)30(28,29)25-16-10-12(2)18(26)23(3)17(16)24(19(25)27)15-6-5-13(22)11-14(15)21/h4-6,10-11H,1,7-9H2,2-3H3
InChIKeyDFMDXDNCWWISJG-UHFFFAOYSA-N
MW543.36 g/mol
LogP2.83
Rot. Bonds5

About 3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione

3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione (PubChem CID 66701659) has the molecular formula C20H19FIN3O4S and a molecular weight of 543.36 g/mol. Its IUPAC name is 3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione.

Molecular Properties

Compound Name3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione
PubChem CID66701659
Molecular FormulaC20H19FIN3O4S
Molecular Weight543.36 g/mol
Exact Mass543.01
IUPAC Name3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione
SMILESC=CCC1(S(=O)(=O)n2c(=O)n(-c3ccc(I)cc3F)c3c2cc(C)c(=O)n3C)CC1
InChIInChI=1S/C20H19FIN3O4S/c1-4-7-20(8-9-20)30(28,29)25-16-10-12(2)18(26)23(3)17(16)24(19(25)27)15-6-5-13(22)11-14(15)21/h4-6,10-11H,1,7-9H2,2-3H3
InChIKeyDFMDXDNCWWISJG-UHFFFAOYSA-N
XLogP2.83
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione?
The IUPAC name of 3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione (CID 66701659) is 3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione.
What is the SMILES notation for 3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione?
The canonical SMILES for 3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione is C=CCC1(S(=O)(=O)n2c(=O)n(-c3ccc(I)cc3F)c3c2cc(C)c(=O)n3C)CC1.
What is the InChIKey of 3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione?
The InChIKey is DFMDXDNCWWISJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FIN3O4S/c1-4-7-20(8-9-20)30(28,29)25-16-10-12(2)18(26)23(3)17(16)24(19(25)27)15-6-5-13(22)11-14(15)21/h4-6,10-11H,1,7-9H2,2-3H3.
What are the key properties of 3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione?
3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione has a molecular weight of 543.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-iodophenyl)-4,6-dimethyl-1-(1-prop-2-enylcyclopropyl)sulfonylimidazo[4,5-b]pyridine-2,5-dione is sourced from PubChem (CID 66701659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).