2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

C29H20F11N3O3 — CID 118896060

About 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118896060) has the molecular formula C29H20F11N3O3 and a molecular weight of 667.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118896060
• Molecular Formula: C29H20F11N3O3
• Molecular Weight: 667.48 g/mol
• Exact Mass: 667.13
• IUPAC Name: 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)c3)cc12
• InChI: InChI=1S/C29H20F11N3O3/c1-41-24(45)21-19-12-18(15-3-2-4-16(11-15)23(44)42-13-26(31,32)28(36,37)29(38,39)40)20(9-10-27(33,34)35)43-25(19)46-22(21)14-5-7-17(30)8-6-14/h2-8,11-12H,9-10,13H2,1H3,(H,41,45)(H,42,44)
• InChIKey: HUOQOIUBJZPABX-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.48
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118896060) is 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)c3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is HUOQOIUBJZPABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F11N3O3/c1-41-24(45)21-19-12-18(15-3-2-4-16(11-15)23(44)42-13-26(31,32)28(36,37)29(38,39)40)20(9-10-27(33,34)35)43-25(19)46-22(21)14-5-7-17(30)8-6-14/h2-8,11-12H,9-10,13H2,1H3,(H,41,45)(H,42,44).

What are the key properties of 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 667.48 g/mol, XLogP of 7.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118896060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).