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

C20H20FN3O8S2 — CID 123736495

IUPACcarbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
SMILESCS(=O)(=O)CCCN(c1ccc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2n1)S(C)(=O)=O
InChIInChI=1S/C20H20FN3O8S2/c1-33(27,28)11-3-10-24(34(2,29)30)15-9-8-14-16(19(25)32-20(22)26)17(31-18(14)23-15)12-4-6-13(21)7-5-12/h4-9H,3,10-11H2,1-2H3,(H2,22,26)
InChIKeyIVUUUEQYEWCFCT-UHFFFAOYSA-N
MW513.53 g/mol
LogP2.07
Rot. Bonds8

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

carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate (PubChem CID 123736495) has the molecular formula C20H20FN3O8S2 and a molecular weight of 513.53 g/mol. Its IUPAC name is carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
PubChem CID123736495
Molecular FormulaC20H20FN3O8S2
Molecular Weight513.53 g/mol
Exact Mass513.07
IUPAC Namecarbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
SMILESCS(=O)(=O)CCCN(c1ccc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2n1)S(C)(=O)=O
InChIInChI=1S/C20H20FN3O8S2/c1-33(27,28)11-3-10-24(34(2,29)30)15-9-8-14-16(19(25)32-20(22)26)17(31-18(14)23-15)12-4-6-13(21)7-5-12/h4-9H,3,10-11H2,1-2H3,(H2,22,26)
InChIKeyIVUUUEQYEWCFCT-UHFFFAOYSA-N
XLogP2.07
TPSA166.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

carbamoyl 2-(4-fluorophenyl)-5-iodo-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate
CID 123342774
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91295499
2-(4-fluorophenyl)-5-(iodomethyl)-6-[methylsulfonyl(4-methylsulfonylbutyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123526694
carbamoyl 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 90686380
5-(cyclopropylmethyl)-2-(4-methylphenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123370387
6-[but-3-enyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-5-(iodomethyl)furo[2,3-b]pyridine-3-carboxamide
CID 123670297
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
carbamoyl 5-(cyclopropylmethoxy)-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 91354517
carbamoyl 6-(dimethylamino)-2-(4-fluorophenyl)-5-methoxy-1-benzofuran-3-carboxylate
CID 91616778
5-butyl-2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]furo[2,3-b]pyridine-3-carboxamide
CID 123781630
carbamoyl 2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]-1-benzofuran-3-carboxylate
CID 91424251

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate (CID 123736495) is carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate is CS(=O)(=O)CCCN(c1ccc2c(C(=O)OC(N)=O)c(-c3ccc(F)cc3)oc2n1)S(C)(=O)=O.
What is the InChIKey of carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate?
The InChIKey is IVUUUEQYEWCFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O8S2/c1-33(27,28)11-3-10-24(34(2,29)30)15-9-8-14-16(19(25)32-20(22)26)17(31-18(14)23-15)12-4-6-13(21)7-5-12/h4-9H,3,10-11H2,1-2H3,(H2,22,26).
What are the key properties of carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate?
carbamoyl 2-(4-fluorophenyl)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate has a molecular weight of 513.53 g/mol, XLogP of 2.07, 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)-6-[methylsulfonyl(3-methylsulfonylpropyl)amino]furo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 123736495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).