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

C24H25FN3O6S- — CID 66663905

IUPAC6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN(CCCCC(=O)O)S(=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C24H26FN3O6S/c1-26-23(31)21-18-12-17(14-5-6-14)19(13-28(35(32)33)11-3-2-4-20(29)30)27-24(18)34-22(21)15-7-9-16(25)10-8-15/h7-10,12,14H,2-6,11,13H2,1H3,(H,26,31)(H,29,30)(H,32,33)/p-1
InChIKeyICLJNGLXOLNTIX-UHFFFAOYSA-M
MW502.54 g/mol
LogP3.72
Rot. Bonds11

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

6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine (PubChem CID 66663905) has the molecular formula C24H25FN3O6S- and a molecular weight of 502.54 g/mol. Its IUPAC name is 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine.

Molecular Properties

Compound Name6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
PubChem CID66663905
Molecular FormulaC24H25FN3O6S-
Molecular Weight502.54 g/mol
Exact Mass502.15
IUPAC Name6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN(CCCCC(=O)O)S(=O)[O-])c(C3CC3)cc12
InChIInChI=1S/C24H26FN3O6S/c1-26-23(31)21-18-12-17(14-5-6-14)19(13-28(35(32)33)11-3-2-4-20(29)30)27-24(18)34-22(21)15-7-9-16(25)10-8-15/h7-10,12,14H,2-6,11,13H2,1H3,(H,26,31)(H,29,30)(H,32,33)/p-1
InChIKeyICLJNGLXOLNTIX-UHFFFAOYSA-M
XLogP3.72
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-(3-carboxypropylamino)propyl-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 66664044
6-[[3-carboxypropyl(sulfinato)amino]methyl]-2-(4-fluorophenyl)-5-iodo-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66664298
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(5-methoxy-5-oxopentyl)-sulfinoamino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663483
6-[[3-carboxypropyl(sulfinato)amino]methyl]-5-ethyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 122472669
5-cyclopropyl-6-[[heptyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 71065817
5-cyclopropyl-2-(4-ethylphenyl)-6-[[hexyl(sulfinato)amino]methyl]-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 122472615
6-[[(5-carboxy-6-oxoheptyl)-sulfinatoamino]methyl]-5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 123173472
6-[[(4-carboxy-4-methoxypentyl)-sulfinatoamino]methyl]-5-cyclopropyl-2-(4-ethylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine
CID 66663403
5-cyclopropyl-6-[[hexyl(sulfino)amino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 71065812
5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
CID 77160025
5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid
CID 77160029
2-(4-ethylphenyl)-5-iodo-3-(methylcarbamoyl)-6-[[pentyl(sulfinato)amino]methyl]furo[2,3-b]pyridine
CID 71065839

Frequently Asked Questions

What is the IUPAC name of 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The IUPAC name of 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine (CID 66663905) is 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine.
What is the SMILES notation for 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The canonical SMILES for 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN(CCCCC(=O)O)S(=O)[O-])c(C3CC3)cc12.
What is the InChIKey of 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?
The InChIKey is ICLJNGLXOLNTIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26FN3O6S/c1-26-23(31)21-18-12-17(14-5-6-14)19(13-28(35(32)33)11-3-2-4-20(29)30)27-24(18)34-22(21)15-7-9-16(25)10-8-15/h7-10,12,14H,2-6,11,13H2,1H3,(H,26,31)(H,29,30)(H,32,33)/p-1.
What are the key properties of 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine?
6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine has a molecular weight of 502.54 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-carboxybutyl(sulfinato)amino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridine is sourced from PubChem (CID 66663905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).