4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid

C27H30N6O3 — CID 139415665

About 4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid

4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid (PubChem CID 139415665) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid
• PubChem CID: 139415665
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: 4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid
• SMILES: CNC1CC(n2cc(C#N)c3ccc(N4CCN(c5ccc(C(=O)CCC(=O)O)cc5)CC4)nc32)C1
• InChI: InChI=1S/C27H30N6O3/c1-29-20-14-22(15-20)33-17-19(16-28)23-6-8-25(30-27(23)33)32-12-10-31(11-13-32)21-4-2-18(3-5-21)24(34)7-9-26(35)36/h2-6,8,17,20,22,29H,7,9-15H2,1H3,(H,35,36)
• InChIKey: KFBIPRUWXOYPPU-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid?

The IUPAC name of 4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid (CID 139415665) is 4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid is CNC1CC(n2cc(C#N)c3ccc(N4CCN(c5ccc(C(=O)CCC(=O)O)cc5)CC4)nc32)C1.

What is the InChIKey of 4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid?

The InChIKey is KFBIPRUWXOYPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-29-20-14-22(15-20)33-17-19(16-28)23-6-8-25(30-27(23)33)32-12-10-31(11-13-32)21-4-2-18(3-5-21)24(34)7-9-26(35)36/h2-6,8,17,20,22,29H,7,9-15H2,1H3,(H,35,36).

What are the key properties of 4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid?

4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid has a molecular weight of 486.58 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-cyano-1-[3-(methylamino)cyclobutyl]pyrrolo[2,3-b]pyridin-6-yl]piperazin-1-yl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 139415665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).