methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate

C21H21FIN3O6S — CID 66663356

IUPACmethyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CS(=O)(=O)NCCCC(=O)OC)c(I)cc12
InChIInChI=1S/C21H21FIN3O6S/c1-24-20(28)18-14-10-15(23)16(11-33(29,30)25-9-3-4-17(27)31-2)26-21(14)32-19(18)12-5-7-13(22)8-6-12/h5-8,10,25H,3-4,9,11H2,1-2H3,(H,24,28)
InChIKeySPSFJPJEUWNRFF-UHFFFAOYSA-N
MW589.38 g/mol
LogP2.97
Rot. Bonds9

About methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate

methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate (PubChem CID 66663356) has the molecular formula C21H21FIN3O6S and a molecular weight of 589.38 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate
PubChem CID66663356
Molecular FormulaC21H21FIN3O6S
Molecular Weight589.38 g/mol
Exact Mass589.02
IUPAC Namemethyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CS(=O)(=O)NCCCC(=O)OC)c(I)cc12
InChIInChI=1S/C21H21FIN3O6S/c1-24-20(28)18-14-10-15(23)16(11-33(29,30)25-9-3-4-17(27)31-2)26-21(14)32-19(18)12-5-7-13(22)8-6-12/h5-8,10,25H,3-4,9,11H2,1-2H3,(H,24,28)
InChIKeySPSFJPJEUWNRFF-UHFFFAOYSA-N
XLogP2.97
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate?
The IUPAC name of methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate (CID 66663356) is methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate?
The canonical SMILES for methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CS(=O)(=O)NCCCC(=O)OC)c(I)cc12.
What is the InChIKey of methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate?
The InChIKey is SPSFJPJEUWNRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FIN3O6S/c1-24-20(28)18-14-10-15(23)16(11-33(29,30)25-9-3-4-17(27)31-2)26-21(14)32-19(18)12-5-7-13(22)8-6-12/h5-8,10,25H,3-4,9,11H2,1-2H3,(H,24,28).
What are the key properties of methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate?
methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate has a molecular weight of 589.38 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]butanoate is sourced from PubChem (CID 66663356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).