6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

C25H27FN6O — CID 139415960

About 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile

6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 139415960) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 139415960
• Molecular Formula: C25H27FN6O
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.22
• IUPAC Name: 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: CNC1CC(n2cc(C#N)c3cc(F)c(N4CCN(c5ccc(C(C)=O)cc5)CC4)nc32)C1
• InChI: InChI=1S/C25H27FN6O/c1-16(33)17-3-5-20(6-4-17)30-7-9-31(10-8-30)25-23(26)13-22-18(14-27)15-32(24(22)29-25)21-11-19(12-21)28-2/h3-6,13,15,19,21,28H,7-12H2,1-2H3
• InChIKey: AYIMKRPUNAEREZ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 77.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 139415960) is 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is CNC1CC(n2cc(C#N)c3cc(F)c(N4CCN(c5ccc(C(C)=O)cc5)CC4)nc32)C1.

What is the InChIKey of 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?

The InChIKey is AYIMKRPUNAEREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-16(33)17-3-5-20(6-4-17)30-7-9-31(10-8-30)25-23(26)13-22-18(14-27)15-32(24(22)29-25)21-11-19(12-21)28-2/h3-6,13,15,19,21,28H,7-12H2,1-2H3.

What are the key properties of 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile?

6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 446.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-acetylphenyl)piperazin-1-yl]-5-fluoro-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 139415960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).