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

C22H23FN3O6S- — CID 122472669

IUPAC6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1CN(CCCC(=O)O)S(=O)[O-]
InChIInChI=1S/C22H24FN3O6S/c1-3-13-11-16-19(21(29)24-2)20(14-6-8-15(23)9-7-14)32-22(16)25-17(13)12-26(33(30)31)10-4-5-18(27)28/h6-9,11H,3-5,10,12H2,1-2H3,(H,24,29)(H,27,28)(H,30,31)/p-1
InChIKeyXICLDNZNXTWOSP-UHFFFAOYSA-M
MW476.51 g/mol
LogP3.02
Rot. Bonds10

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

6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine (PubChem CID 122472669) has the molecular formula C22H23FN3O6S- and a molecular weight of 476.51 g/mol. Its IUPAC name is 6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine.

Molecular Properties

Compound Name6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
PubChem CID122472669
Molecular FormulaC22H23FN3O6S-
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1CN(CCCC(=O)O)S(=O)[O-]
InChIInChI=1S/C22H24FN3O6S/c1-3-13-11-16-19(21(29)24-2)20(14-6-8-15(23)9-7-14)32-22(16)25-17(13)12-26(33(30)31)10-4-5-18(27)28/h6-9,11H,3-5,10,12H2,1-2H3,(H,24,29)(H,27,28)(H,30,31)/p-1
InChIKeyXICLDNZNXTWOSP-UHFFFAOYSA-M
XLogP3.02
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66664298
6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663905
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
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
5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 71065817
4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(propylsulfonylamino)furo[2,3-b]pyridin-5-yl]butanoic acid
CID 66663684
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663483
6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663403
6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 123173472
6-[[5-(dimethylamino)-5-oxopentyl]-methylsulfonylamino]-5-ethyl-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
CID 54575746
2-(4-ethylphenyl)-6-[[5-[hydroxy(methyl)phosphoryl]pentyl-sulfinoamino]methyl]-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663488

Frequently Asked Questions

What is the IUPAC name of 6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The IUPAC name of 6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine (CID 122472669) is 6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine.
What is the SMILES notation for 6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The canonical SMILES for 6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine is CCc1cc2c(C(=O)NC)c(-c3ccc(F)cc3)oc2nc1CN(CCCC(=O)O)S(=O)[O-].
What is the InChIKey of 6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The InChIKey is XICLDNZNXTWOSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24FN3O6S/c1-3-13-11-16-19(21(29)24-2)20(14-6-8-15(23)9-7-14)32-22(16)25-17(13)12-26(33(30)31)10-4-5-18(27)28/h6-9,11H,3-5,10,12H2,1-2H3,(H,24,29)(H,27,28)(H,30,31)/p-1.
What are the key properties of 6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?
6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine has a molecular weight of 476.51 g/mol, XLogP of 3.02, 10 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]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine is sourced from PubChem (CID 122472669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).