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

C30H30FN3O7S — CID 58052526

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

5-[[5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid (PubChem CID 58052526) has the molecular formula C30H30FN3O7S and a molecular weight of 595.65 g/mol. Its IUPAC name is 5-[[5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid
• PubChem CID: 58052526
• Molecular Formula: C30H30FN3O7S
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.18
• IUPAC Name: 5-[[5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid
• SMILES: CNC(=O)c1c(-c2ccc(Oc3ccccc3F)cc2)oc2nc(N(CCCCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C30H30FN3O7S/c1-32-29(37)26-22-17-21(18-10-11-18)28(34(42(2,38)39)16-6-5-9-25(35)36)33-30(22)41-27(26)19-12-14-20(15-13-19)40-24-8-4-3-7-23(24)31/h3-4,7-8,12-15,17-18H,5-6,9-11,16H2,1-2H3,(H,32,37)(H,35,36)
• InChIKey: YQXYRFJDKWIAOB-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 139.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid?

The IUPAC name of 5-[[5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid (CID 58052526) is 5-[[5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid.

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

The canonical SMILES for 5-[[5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid is CNC(=O)c1c(-c2ccc(Oc3ccccc3F)cc2)oc2nc(N(CCCCC(=O)O)S(C)(=O)=O)c(C3CC3)cc12.

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

The InChIKey is YQXYRFJDKWIAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O7S/c1-32-29(37)26-22-17-21(18-10-11-18)28(34(42(2,38)39)16-6-5-9-25(35)36)33-30(22)41-27(26)19-12-14-20(15-13-19)40-24-8-4-3-7-23(24)31/h3-4,7-8,12-15,17-18H,5-6,9-11,16H2,1-2H3,(H,32,37)(H,35,36).

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

5-[[5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid has a molecular weight of 595.65 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-cyclopropyl-2-[4-(2-fluorophenoxy)phenyl]-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoic acid is sourced from PubChem (CID 58052526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).