N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide

C57H65F2N11O6 — CID 170770894

About N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide

N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (PubChem CID 170770894) has the molecular formula C57H65F2N11O6 and a molecular weight of 1038.21 g/mol. Its IUPAC name is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
• PubChem CID: 170770894
• Molecular Formula: C57H65F2N11O6
• Molecular Weight: 1038.21 g/mol
• Exact Mass: 1037.51
• IUPAC Name: N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C57H65F2N11O6/c1-2-76-44-31-46(53-42(32-60)34-62-70(53)36-44)40-9-14-50(61-33-40)67-23-18-57(19-24-67,64-54(73)47-30-43(58)10-12-48(47)59)37-66-25-27-68(28-26-66)52(72)7-5-3-4-6-20-65-21-16-38(17-22-65)39-8-11-45-41(29-39)35-69(56(45)75)49-13-15-51(71)63-55(49)74/h8-12,14,29-31,33-34,36,38,49H,2-7,13,15-28,35,37H2,1H3,(H,64,73)(H,63,71,74)
• InChIKey: YTNUNVBHVDLOIR-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 188.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.21
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?

The IUPAC name of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (CID 170770894) is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide.

What is the SMILES notation for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?

The canonical SMILES for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCC(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1.

What is the InChIKey of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?

The InChIKey is YTNUNVBHVDLOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H65F2N11O6/c1-2-76-44-31-46(53-42(32-60)34-62-70(53)36-44)40-9-14-50(61-33-40)67-23-18-57(19-24-67,64-54(73)47-30-43(58)10-12-48(47)59)37-66-25-27-68(28-26-66)52(72)7-5-3-4-6-20-65-21-16-38(17-22-65)39-8-11-45-41(29-39)35-69(56(45)75)49-13-15-51(71)63-55(49)74/h8-12,14,29-31,33-34,36,38,49H,2-7,13,15-28,35,37H2,1H3,(H,64,73)(H,63,71,74).

What are the key properties of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?

N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide has a molecular weight of 1038.21 g/mol, XLogP of 6.45, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 170770894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).