3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione

C₄₀H₄₄F₂N₈O₂ — CID 171821001

About 3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione

3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione (PubChem CID 171821001) has the molecular formula C₄₀H₄₄F₂N₈O₂ and a molecular weight of 706.84 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 171821001
• Molecular Formula: C₄₀H₄₄F₂N₈O₂
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.36
• IUPAC Name: 3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1cc(-c2cnc(Nc3cnn(C4CCC(CCN5CCC(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)c3)c3nccn23)c(F)cc1F
• InChI: InChI=1S/C40H44F2N8O2/c1-25-20-33(35(42)21-34(25)41)36-23-44-38(39-43-15-19-49(36)39)46-30-22-45-50(24-30)31-8-2-26(3-9-31)12-16-48-17-13-28(14-18-48)27-4-6-29(7-5-27)32-10-11-37(51)47-40(32)52/h4-7,15,19-24,26,28,31-32H,2-3,8-14,16-18H2,1H3,(H,44,46)(H,47,51,52)
• InChIKey: CKHDBOJGMPNSIL-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 109.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione (CID 171821001) is 3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione is Cc1cc(-c2cnc(Nc3cnn(C4CCC(CCN5CCC(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)c3)c3nccn23)c(F)cc1F.

What is the InChIKey of 3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?

The InChIKey is CKHDBOJGMPNSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N8O2/c1-25-20-33(35(42)21-34(25)41)36-23-44-38(39-43-15-19-49(36)39)46-30-22-45-50(24-30)31-8-2-26(3-9-31)12-16-48-17-13-28(14-18-48)27-4-6-29(7-5-27)32-10-11-37(51)47-40(32)52/h4-7,15,19-24,26,28,31-32H,2-3,8-14,16-18H2,1H3,(H,44,46)(H,47,51,52).

What are the key properties of 3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione?

3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione has a molecular weight of 706.84 g/mol, XLogP of 7.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperidin-4-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 171821001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171821001 — identifiers, structure, computed properties (public domain)

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