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

C32H28F4N2O3 — CID 158637079

About 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-methylphenyl]-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]-4-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 158637079) has the molecular formula C32H28F4N2O3 and a molecular weight of 564.58 g/mol. Its IUPAC name is 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-methylphenyl]-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]-4-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 158637079
• Molecular Formula: C32H28F4N2O3
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.20
• IUPAC Name: 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-methylphenyl]-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(-c3ccc(C)c(C(=O)CC45CC(C4)C5)c3)cc12
• InChI: InChI=1S/C32H28F4N2O3/c1-17-3-4-20(11-22(17)26(39)16-31-13-18(14-31)15-31)23-12-24-27(29(40)37-2)28(19-5-7-21(33)8-6-19)41-30(24)38-25(23)9-10-32(34,35)36/h3-8,11-12,18H,9-10,13-16H2,1-2H3,(H,37,40)
• InChIKey: HZXCSKXYOVFLGS-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	7.84
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]-4-methylphenyl]-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]-4-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 158637079) is 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-methylphenyl]-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]-4-methylphenyl]-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]-4-methylphenyl]-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(-c3ccc(C)c(C(=O)CC45CC(C4)C5)c3)cc12.

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

The InChIKey is HZXCSKXYOVFLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N2O3/c1-17-3-4-20(11-22(17)26(39)16-31-13-18(14-31)15-31)23-12-24-27(29(40)37-2)28(19-5-7-21(33)8-6-19)41-30(24)38-25(23)9-10-32(34,35)36/h3-8,11-12,18H,9-10,13-16H2,1-2H3,(H,37,40).

What are the key properties of 5-[3-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-4-methylphenyl]-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]-4-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 564.58 g/mol, XLogP of 7.84, 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]-4-methylphenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 158637079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).