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

C41H45F2N11O2 — CID 171820773

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

3-[6-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 171820773) has the molecular formula C41H45F2N11O2 and a molecular weight of 761.88 g/mol. Its IUPAC name is 3-[6-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 171820773
• Molecular Formula: C41H45F2N11O2
• Molecular Weight: 761.88 g/mol
• Exact Mass: 761.37
• IUPAC Name: 3-[6-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: Cc1cc(-c2cnc(Nc3cnn(C4CCC(CCN5CCN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)c3)c3nccn23)c(F)cc1F
• InChI: InChI=1S/C41H45F2N11O2/c1-25-19-32(34(43)21-33(25)42)36-23-45-39(40-44-12-14-53(36)40)47-27-22-46-54(24-27)28-5-3-26(4-6-28)11-13-51-15-17-52(18-16-51)29-7-8-30-35(20-29)50(2)49-38(30)31-9-10-37(55)48-41(31)56/h7-8,12,14,19-24,26,28,31H,3-6,9-11,13,15-18H2,1-2H3,(H,45,47)(H,48,55,56)
• InChIKey: VPKYRCMNORQZFS-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 130.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.88
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 171820773) is 3-[6-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cc1cc(-c2cnc(Nc3cnn(C4CCC(CCN5CCN(c6ccc7c(C8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)c3)c3nccn23)c(F)cc1F.

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

The InChIKey is VPKYRCMNORQZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F2N11O2/c1-25-19-32(34(43)21-33(25)42)36-23-45-39(40-44-12-14-53(36)40)47-27-22-46-54(24-27)28-5-3-26(4-6-28)11-13-51-15-17-52(18-16-51)29-7-8-30-35(20-29)50(2)49-38(30)31-9-10-37(55)48-41(31)56/h7-8,12,14,19-24,26,28,31H,3-6,9-11,13,15-18H2,1-2H3,(H,45,47)(H,48,55,56).

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

3-[6-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 761.88 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[4-[4-[[5-(2,4-difluoro-5-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]pyrazol-1-yl]cyclohexyl]ethyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 171820773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).