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

C23H33N7O2S — CID 139415664

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

1-[3-(methylamino)cyclobutyl]-6-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 139415664) has the molecular formula C23H33N7O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-[3-(methylamino)cyclobutyl]-6-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-(methylamino)cyclobutyl]-6-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carbonitrile
• PubChem CID: 139415664
• Molecular Formula: C23H33N7O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.24
• IUPAC Name: 1-[3-(methylamino)cyclobutyl]-6-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carbonitrile
• SMILES: CNC1CC(n2cc(C#N)c3ccc(N4CCN(C5CCN(S(C)(=O)=O)CC5)CC4)nc32)C1
• InChI: InChI=1S/C23H33N7O2S/c1-25-18-13-20(14-18)30-16-17(15-24)21-3-4-22(26-23(21)30)28-11-9-27(10-12-28)19-5-7-29(8-6-19)33(2,31)32/h3-4,16,18-20,25H,5-14H2,1-2H3
• InChIKey: ZNPFJVPCRFFUAX-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 97.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-(methylamino)cyclobutyl]-6-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 139415664) is 1-[3-(methylamino)cyclobutyl]-6-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-[3-(methylamino)cyclobutyl]-6-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carbonitrile is CNC1CC(n2cc(C#N)c3ccc(N4CCN(C5CCN(S(C)(=O)=O)CC5)CC4)nc32)C1.

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

The InChIKey is ZNPFJVPCRFFUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2S/c1-25-18-13-20(14-18)30-16-17(15-24)21-3-4-22(26-23(21)30)28-11-9-27(10-12-28)19-5-7-29(8-6-19)33(2,31)32/h3-4,16,18-20,25H,5-14H2,1-2H3.

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

1-[3-(methylamino)cyclobutyl]-6-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 471.63 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(methylamino)cyclobutyl]-6-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 139415664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).