6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine

C20H18FIN3O6S- — CID 66664298

IUPAC6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN(CCCC(=O)O)S(=O)[O-])c(I)cc12
InChIInChI=1S/C20H19FIN3O6S/c1-23-19(28)17-13-9-14(22)15(10-25(32(29)30)8-2-3-16(26)27)24-20(13)31-18(17)11-4-6-12(21)7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,23,28)(H,26,27)(H,29,30)/p-1
InChIKeyGFSBHPCSFVYOPR-UHFFFAOYSA-M
MW574.35 g/mol
LogP3.06
Rot. Bonds9

About 6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine

6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine (PubChem CID 66664298) has the molecular formula C20H18FIN3O6S- and a molecular weight of 574.35 g/mol. Its IUPAC name is 6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine.

Molecular Properties

Compound Name6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
PubChem CID66664298
Molecular FormulaC20H18FIN3O6S-
Molecular Weight574.35 g/mol
Exact Mass574.00
IUPAC Name6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN(CCCC(=O)O)S(=O)[O-])c(I)cc12
InChIInChI=1S/C20H19FIN3O6S/c1-23-19(28)17-13-9-14(22)15(10-25(32(29)30)8-2-3-16(26)27)24-20(13)31-18(17)11-4-6-12(21)7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,23,28)(H,26,27)(H,29,30)/p-1
InChIKeyGFSBHPCSFVYOPR-UHFFFAOYSA-M
XLogP3.06
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 122472669
6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663905
2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine
CID 71065839
6-[[3-(3-carboxypropylamino)propyl-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 66664044
2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663488
5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 71065817
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663483
5-cyclopropyl-2-(4-ethylphenyl)-6-[[hexyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 122472615
5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl-sulfinatoamino]methyl]furo[2,3-b]pyridine
CID 66663696
6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 123173472
2-[2-[[5-iodo-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]ethyl]cyclopentane-1-carboxylic acid
CID 66663832
6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663403

Frequently Asked Questions

What is the IUPAC name of 6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The IUPAC name of 6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine (CID 66664298) is 6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine.
What is the SMILES notation for 6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The canonical SMILES for 6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN(CCCC(=O)O)S(=O)[O-])c(I)cc12.
What is the InChIKey of 6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The InChIKey is GFSBHPCSFVYOPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19FIN3O6S/c1-23-19(28)17-13-9-14(22)15(10-25(32(29)30)8-2-3-16(26)27)24-20(13)31-18(17)11-4-6-12(21)7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,23,28)(H,26,27)(H,29,30)/p-1.
What are the key properties of 6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine?
6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine has a molecular weight of 574.35 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine is sourced from PubChem (CID 66664298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).