4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C31H30FN7O2 — CID 165411484

About 4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165411484) has the molecular formula C31H30FN7O2 and a molecular weight of 551.63 g/mol. Its IUPAC name is 4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 165411484
• Molecular Formula: C31H30FN7O2
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.24
• IUPAC Name: 4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: CCOc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3ccc(CNCC4(F)CCC4)cc3C2=O)n1
• InChI: InChI=1S/C31H30FN7O2/c1-3-41-28-14-23(24-8-6-20(15-33)11-26(24)29-37-35-19-38(29)2)13-27(36-28)39-17-22-7-5-21(12-25(22)30(39)40)16-34-18-31(32)9-4-10-31/h5-8,11-14,19,34H,3-4,9-10,16-18H2,1-2H3
• InChIKey: HSCUOALWZZRLGV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165411484) is 4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CCOc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3ccc(CNCC4(F)CCC4)cc3C2=O)n1.

What is the InChIKey of 4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is HSCUOALWZZRLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O2/c1-3-41-28-14-23(24-8-6-20(15-33)11-26(24)29-37-35-19-38(29)2)13-27(36-28)39-17-22-7-5-21(12-25(22)30(39)40)16-34-18-31(32)9-4-10-31/h5-8,11-14,19,34H,3-4,9-10,16-18H2,1-2H3.

What are the key properties of 4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 551.63 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-ethoxy-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165411484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).