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

C31H26F4N2O3 — CID 158825457

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

5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 158825457) has the molecular formula C31H26F4N2O3 and a molecular weight of 550.55 g/mol. Its IUPAC name is 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 158825457
• Molecular Formula: C31H26F4N2O3
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.19
• IUPAC Name: 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-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)CC45CC(C4)C5)c3)cc12
• InChI: InChI=1S/C31H26F4N2O3/c1-36-28(39)26-23-12-22(19-3-2-4-20(11-19)25(38)16-30-13-17(14-30)15-30)24(9-10-31(33,34)35)37-29(23)40-27(26)18-5-7-21(32)8-6-18/h2-8,11-12,17H,9-10,13-16H2,1H3,(H,36,39)
• InChIKey: IWKAIIINWVZTEB-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 158825457) is 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)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-(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)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-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is IWKAIIINWVZTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N2O3/c1-36-28(39)26-23-12-22(19-3-2-4-20(11-19)25(38)16-30-13-17(14-30)15-30)24(9-10-31(33,34)35)37-29(23)40-27(26)18-5-7-21(32)8-6-18/h2-8,11-12,17H,9-10,13-16H2,1H3,(H,36,39).

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

5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 550.55 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 158825457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).