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

C22H23FIN3O6S — CID 66663596

IUPACmethyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CS(=O)(=O)NCCCCC(=O)OC)c(I)cc12
InChIInChI=1S/C22H23FIN3O6S/c1-25-21(29)19-15-11-16(24)17(12-34(30,31)26-10-4-3-5-18(28)32-2)27-22(15)33-20(19)13-6-8-14(23)9-7-13/h6-9,11,26H,3-5,10,12H2,1-2H3,(H,25,29)
InChIKeyDQPRBQGERFUNGU-UHFFFAOYSA-N
MW603.41 g/mol
LogP3.36
Rot. Bonds10

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

methyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate (PubChem CID 66663596) has the molecular formula C22H23FIN3O6S and a molecular weight of 603.41 g/mol. Its IUPAC name is methyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate
PubChem CID66663596
Molecular FormulaC22H23FIN3O6S
Molecular Weight603.41 g/mol
Exact Mass603.03
IUPAC Namemethyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CS(=O)(=O)NCCCCC(=O)OC)c(I)cc12
InChIInChI=1S/C22H23FIN3O6S/c1-25-21(29)19-15-11-16(24)17(12-34(30,31)26-10-4-3-5-18(28)32-2)27-22(15)33-20(19)13-6-8-14(23)9-7-13/h6-9,11,26H,3-5,10,12H2,1-2H3,(H,25,29)
InChIKeyDQPRBQGERFUNGU-UHFFFAOYSA-N
XLogP3.36
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.41
LogP ≤ 53.36
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 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate?
The IUPAC name of methyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate (CID 66663596) is methyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate.
What is the SMILES notation for methyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate?
The canonical SMILES for methyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CS(=O)(=O)NCCCCC(=O)OC)c(I)cc12.
What is the InChIKey of methyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate?
The InChIKey is DQPRBQGERFUNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FIN3O6S/c1-25-21(29)19-15-11-16(24)17(12-34(30,31)26-10-4-3-5-18(28)32-2)27-22(15)33-20(19)13-6-8-14(23)9-7-13/h6-9,11,26H,3-5,10,12H2,1-2H3,(H,25,29).
What are the key properties of methyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate?
methyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate has a molecular weight of 603.41 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]pentanoate is sourced from PubChem (CID 66663596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).