5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid

C25H28FN3O6S — CID 58052382

About 5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid

5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid (PubChem CID 58052382) has the molecular formula C25H28FN3O6S and a molecular weight of 517.58 g/mol. Its IUPAC name is 5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid
• PubChem CID: 58052382
• Molecular Formula: C25H28FN3O6S
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.17
• IUPAC Name: 5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid
• SMILES: CNC(=O)c1c(-c2ccc(C)c(F)c2)oc2nc(N(CCCCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C25H28FN3O6S/c1-14-7-8-16(12-19(14)26)22-21(24(32)27-2)18-13-17(15-9-10-15)23(28-25(18)35-22)29(36(3,33)34)11-5-4-6-20(30)31/h7-8,12-13,15H,4-6,9-11H2,1-3H3,(H,27,32)(H,30,31)
• InChIKey: AGDNBSYTOOXERR-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 129.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid?

The IUPAC name of 5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid (CID 58052382) is 5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid.

What is the SMILES notation for 5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid?

The canonical SMILES for 5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid is CNC(=O)c1c(-c2ccc(C)c(F)c2)oc2nc(N(CCCCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12.

What is the InChIKey of 5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid?

The InChIKey is AGDNBSYTOOXERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O6S/c1-14-7-8-16(12-19(14)26)22-21(24(32)27-2)18-13-17(15-9-10-15)23(28-25(18)35-22)29(36(3,33)34)11-5-4-6-20(30)31/h7-8,12-13,15H,4-6,9-11H2,1-3H3,(H,27,32)(H,30,31).

What are the key properties of 5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid?

5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid has a molecular weight of 517.58 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-cyclopropyl-2-(3-fluoro-4-methylphenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid is sourced from PubChem (CID 58052382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).