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

C29H27F4N3O4 — CID 159898689

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

5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-6-(2-hydroxyethylamino)-N-methylfuro[2,3-b]pyridine-3-carboxamide (PubChem CID 159898689) has the molecular formula C29H27F4N3O4 and a molecular weight of 557.54 g/mol. Its IUPAC name is 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-6-(2-hydroxyethylamino)-N-methylfuro[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-6-(2-hydroxyethylamino)-N-methylfuro[2,3-b]pyridine-3-carboxamide
• PubChem CID: 159898689
• Molecular Formula: C29H27F4N3O4
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.19
• IUPAC Name: 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-6-(2-hydroxyethylamino)-N-methylfuro[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCCO)c(-c3cccc(C(=O)CC(CF)(CF)CF)c3)cc12
• InChI: InChI=1S/C29H27F4N3O4/c1-34-27(39)24-22-12-21(18-3-2-4-19(11-18)23(38)13-29(14-30,15-31)16-32)26(35-9-10-37)36-28(22)40-25(24)17-5-7-20(33)8-6-17/h2-8,11-12,37H,9-10,13-16H2,1H3,(H,34,39)(H,35,36)
• InChIKey: NVRDMGUDEUPUKD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 104.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-6-(2-hydroxyethylamino)-N-methylfuro[2,3-b]pyridine-3-carboxamide (CID 159898689) is 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-6-(2-hydroxyethylamino)-N-methylfuro[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)-6-(2-hydroxyethylamino)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-6-(2-hydroxyethylamino)-N-methylfuro[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCCO)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)-6-(2-hydroxyethylamino)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The InChIKey is NVRDMGUDEUPUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O4/c1-34-27(39)24-22-12-21(18-3-2-4-19(11-18)23(38)13-29(14-30,15-31)16-32)26(35-9-10-37)36-28(22)40-25(24)17-5-7-20(33)8-6-17/h2-8,11-12,37H,9-10,13-16H2,1H3,(H,34,39)(H,35,36).

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

5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]phenyl]-2-(4-fluorophenyl)-6-(2-hydroxyethylamino)-N-methylfuro[2,3-b]pyridine-3-carboxamide has a molecular weight of 557.54 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 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)-6-(2-hydroxyethylamino)-N-methylfuro[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 159898689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).