carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate

C20H19FIN3O8S2 — CID 123342774

IUPACcarbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
SMILESCS(=O)(=O)CCCN(c1nc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1I)S(C)(=O)=O
InChIInChI=1S/C20H19FIN3O8S2/c1-34(28,29)9-3-8-25(35(2,30)31)17-14(22)10-13-15(19(26)33-20(23)27)16(32-18(13)24-17)11-4-6-12(21)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H2,23,27)
InChIKeyALPMXCFTZBRVLF-UHFFFAOYSA-N
MW639.42 g/mol
LogP2.67
Rot. Bonds8

About carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate

carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate (PubChem CID 123342774) has the molecular formula C20H19FIN3O8S2 and a molecular weight of 639.42 g/mol. Its IUPAC name is carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
PubChem CID123342774
Molecular FormulaC20H19FIN3O8S2
Molecular Weight639.42 g/mol
Exact Mass638.96
IUPAC Namecarbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
SMILESCS(=O)(=O)CCCN(c1nc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1I)S(C)(=O)=O
InChIInChI=1S/C20H19FIN3O8S2/c1-34(28,29)9-3-8-25(35(2,30)31)17-14(22)10-13-15(19(26)33-20(23)27)16(32-18(13)24-17)11-4-6-12(21)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H2,23,27)
InChIKeyALPMXCFTZBRVLF-UHFFFAOYSA-N
XLogP2.67
TPSA166.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
CID 123736495
2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123526694
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
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)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91295499
6-[4-[ethoxy(methyl)phosphoryl]butyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 58052454
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
6-[5-[ethyl(methyl)phosphoryl]oxypentyl-methylsulfonylamino]-2-(4-ethylphenyl)-5-iodo-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 123176740
5-ethyl-2-(4-fluorophenyl)-6-[4-(2-methoxyphenoxy)butyl-methylsulfonylamino]-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 58052351
6-[[5-(dimethylamino)-5-oxopentyl]-methylsulfonylamino]-5-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 54575746
6-[ethyl(methylsulfonyl)amino]-5-iodo-N-methyl-2-(4-methylphenyl)furo[2,3-b]pyridine-3-carboxamide
CID 129202728

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate (CID 123342774) is carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate is CS(=O)(=O)CCCN(c1nc2oc(-c3ccc(F)cc3)c(C(=O)OC(N)=O)c2cc1I)S(C)(=O)=O.
What is the InChIKey of carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate?
The InChIKey is ALPMXCFTZBRVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FIN3O8S2/c1-34(28,29)9-3-8-25(35(2,30)31)17-14(22)10-13-15(19(26)33-20(23)27)16(32-18(13)24-17)11-4-6-12(21)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H2,23,27).
What are the key properties of carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate?
carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate has a molecular weight of 639.42 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 123342774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).