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

C20H19FIN3O4S — CID 123670297

IUPAC6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide
SMILESC=CCCN(c1nc2oc(-c3ccc(F)cc3)c(C(N)=O)c2cc1CI)S(C)(=O)=O
InChIInChI=1S/C20H19FIN3O4S/c1-3-4-9-25(30(2,27)28)19-13(11-22)10-15-16(18(23)26)17(29-20(15)24-19)12-5-7-14(21)8-6-12/h3,5-8,10H,1,4,9,11H2,2H3,(H2,23,26)
InChIKeyWIONKALNLLRWMX-UHFFFAOYSA-N
MW543.36 g/mol
LogP4.01
Rot. Bonds8

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

6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 123670297) has the molecular formula C20H19FIN3O4S and a molecular weight of 543.36 g/mol. Its IUPAC name is 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide
PubChem CID123670297
Molecular FormulaC20H19FIN3O4S
Molecular Weight543.36 g/mol
Exact Mass543.01
IUPAC Name6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide
SMILESC=CCCN(c1nc2oc(-c3ccc(F)cc3)c(C(N)=O)c2cc1CI)S(C)(=O)=O
InChIInChI=1S/C20H19FIN3O4S/c1-3-4-9-25(30(2,27)28)19-13(11-22)10-15-16(18(23)26)17(29-20(15)24-19)12-5-7-14(21)8-6-12/h3,5-8,10H,1,4,9,11H2,2H3,(H2,23,26)
InChIKeyWIONKALNLLRWMX-UHFFFAOYSA-N
XLogP4.01
TPSA106.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123526694
5-butyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123781630
carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
CID 123342774
5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123370387
5-ethenyl-2-(4-fluorophenyl)-6-[hexyl(methylsulfonyl)amino]-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 157183968
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
ethyl 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
CID 88981485
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
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
N-[2-(4-fluorophenyl)-5-iodofuro[2,3-b]pyridin-6-yl]-N-pent-4-enylmethanesulfonamide
CID 141318375

Frequently Asked Questions

What is the IUPAC name of 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide (CID 123670297) is 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide is C=CCCN(c1nc2oc(-c3ccc(F)cc3)c(C(N)=O)c2cc1CI)S(C)(=O)=O.
What is the InChIKey of 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is WIONKALNLLRWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FIN3O4S/c1-3-4-9-25(30(2,27)28)19-13(11-22)10-15-16(18(23)26)17(29-20(15)24-19)12-5-7-14(21)8-6-12/h3,5-8,10H,1,4,9,11H2,2H3,(H2,23,26).
What are the key properties of 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide?
6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 543.36 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 123670297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).