5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

C30H25F4N3O3 — CID 159811252

About 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 159811252) has the molecular formula C30H25F4N3O3 and a molecular weight of 551.54 g/mol. Its IUPAC name is 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 159811252
• Molecular Formula: C30H25F4N3O3
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.18
• IUPAC Name: 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)CC45CC(C4)C5)c3)cc12
• InChI: InChI=1S/C30H25F4N3O3/c1-35-27(39)24-22-10-21(18-3-2-4-19(9-18)23(38)14-29-11-16(12-29)13-29)26(36-15-30(32,33)34)37-28(22)40-25(24)17-5-7-20(31)8-6-17/h2-10,16H,11-15H2,1H3,(H,35,39)(H,36,37)
• InChIKey: NLAYQKAKVYCCQW-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 159811252) is 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)CC45CC(C4)C5)c3)cc12.

What is the InChIKey of 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is NLAYQKAKVYCCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N3O3/c1-35-27(39)24-22-10-21(18-3-2-4-19(9-18)23(38)14-29-11-16(12-29)13-29)26(36-15-30(32,33)34)37-28(22)40-25(24)17-5-7-20(31)8-6-17/h2-10,16H,11-15H2,1H3,(H,35,39)(H,36,37).

What are the key properties of 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 551.54 g/mol, XLogP of 7.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 159811252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).