2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide

C21H23FIN3O6S2 — CID 123526694

IUPAC2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide
SMILESCS(=O)(=O)CCCCN(c1nc2oc(-c3ccc(F)cc3)c(C(N)=O)c2cc1CI)S(C)(=O)=O
InChIInChI=1S/C21H23FIN3O6S2/c1-33(28,29)10-4-3-9-26(34(2,30)31)20-14(12-23)11-16-17(19(24)27)18(32-21(16)25-20)13-5-7-15(22)8-6-13/h5-8,11H,3-4,9-10,12H2,1-2H3,(H2,24,27)
InChIKeyMENBUDAWEYBTCR-UHFFFAOYSA-N
MW623.47 g/mol
LogP3.26
Rot. Bonds10

About 2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide

2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide (PubChem CID 123526694) has the molecular formula C21H23FIN3O6S2 and a molecular weight of 623.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide
PubChem CID123526694
Molecular FormulaC21H23FIN3O6S2
Molecular Weight623.47 g/mol
Exact Mass623.01
IUPAC Name2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide
SMILESCS(=O)(=O)CCCCN(c1nc2oc(-c3ccc(F)cc3)c(C(N)=O)c2cc1CI)S(C)(=O)=O
InChIInChI=1S/C21H23FIN3O6S2/c1-33(28,29)10-4-3-9-26(34(2,30)31)20-14(12-23)11-16-17(19(24)27)18(32-21(16)25-20)13-5-7-15(22)8-6-13/h5-8,11H,3-4,9-10,12H2,1-2H3,(H2,24,27)
InChIKeyMENBUDAWEYBTCR-UHFFFAOYSA-N
XLogP3.26
TPSA140.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide
CID 123670297
5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123370387
carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
CID 123342774
5-butyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123781630
6-[[5-(dimethylamino)-5-oxopentyl]-methylsulfonylamino]-5-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 54575746
5-ethyl-2-(4-fluorophenyl)-6-[4-(2-methoxyphenoxy)butyl-methylsulfonylamino]-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 58052351
carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
CID 123736495
5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[3-(1-oxothiazinan-2-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
CID 129202685
5-ethenyl-2-(4-fluorophenyl)-6-[hexyl(methylsulfonyl)amino]-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 157183968
6-[[3-(2,5-dioxocyclopentyl)propyl-methylsulfonylamino]methyl]-5-ethyl-2-(4-fluorophenyl)furo[2,3-b]pyridine-3-carboxamide
CID 123825132
5-ethyl-2-(4-fluorophenyl)-N-methyl-6-[3-(1-methylidene-1-oxo-1,2-thiazolidin-2-yl)propyl-methylsulfonylamino]furo[2,3-b]pyridine-3-carboxamide
CID 88899409
2-(4-fluorophenyl)-5-iodo-N-methyl-6-[methylsulfonyl-[3-(2-oxoimidazolidin-1-yl)propyl]amino]furo[2,3-b]pyridine-3-carboxamide
CID 54575257

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide (CID 123526694) is 2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide is CS(=O)(=O)CCCCN(c1nc2oc(-c3ccc(F)cc3)c(C(N)=O)c2cc1CI)S(C)(=O)=O.
What is the InChIKey of 2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is MENBUDAWEYBTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FIN3O6S2/c1-33(28,29)10-4-3-9-26(34(2,30)31)20-14(12-23)11-16-17(19(24)27)18(32-21(16)25-20)13-5-7-15(22)8-6-13/h5-8,11H,3-4,9-10,12H2,1-2H3,(H2,24,27).
What are the key properties of 2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide?
2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 623.47 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 123526694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).