5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide

C30H24F9N3O3 — CID 147664571

About 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide

5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 147664571) has the molecular formula C30H24F9N3O3 and a molecular weight of 645.52 g/mol. Its IUPAC name is 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 147664571
• Molecular Formula: C30H24F9N3O3
• Molecular Weight: 645.52 g/mol
• Exact Mass: 645.17
• IUPAC Name: 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)C(F)(F)F)c(-c3cccc(C(=O)CC(CF)(CF)CF)c3)cc12
• InChI: InChI=1S/C30H24F9N3O3/c1-40-26(44)23-21-10-20(17-3-2-4-18(9-17)22(43)11-28(12-31,13-32)14-33)25(41-15-29(35,36)30(37,38)39)42-27(21)45-24(23)16-5-7-19(34)8-6-16/h2-10H,11-15H2,1H3,(H,40,44)(H,41,42)
• InChIKey: GMASKCBRIAAOMR-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.52
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide (CID 147664571) is 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)C(F)(F)F)c(-c3cccc(C(=O)CC(CF)(CF)CF)c3)cc12.

What is the InChIKey of 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is GMASKCBRIAAOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F9N3O3/c1-40-26(44)23-21-10-20(17-3-2-4-18(9-17)22(43)11-28(12-31,13-32)14-33)25(41-15-29(35,36)30(37,38)39)42-27(21)45-24(23)16-5-7-19(34)8-6-16/h2-10H,11-15H2,1H3,(H,40,44)(H,41,42).

What are the key properties of 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide?

5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 645.52 g/mol, XLogP of 7.74, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,3,3,3-pentafluoropropylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 147664571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).