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

C51H55F2N11O6 — CID 170771060

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

N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[5-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]pentanoyl-methylamino]methyl]piperidin-4-yl]-2,5-difluorobenzamide (PubChem CID 170771060) has the molecular formula C51H55F2N11O6 and a molecular weight of 956.07 g/mol. Its IUPAC name is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[5-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]pentanoyl-methylamino]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-[[5-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]pentanoyl-methylamino]methyl]piperidin-4-yl]-2,5-difluorobenzamide
• PubChem CID: 170771060
• Molecular Formula: C51H55F2N11O6
• Molecular Weight: 956.07 g/mol
• Exact Mass: 955.43
• IUPAC Name: N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[5-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]pentanoyl-methylamino]methyl]piperidin-4-yl]-2,5-difluorobenzamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN(C)C(=O)CCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C51H55F2N11O6/c1-3-70-38-26-39(47-35(27-54)29-56-64(47)31-38)33-8-13-44(55-28-33)62-18-15-51(16-19-62,58-48(67)41-24-36(52)9-11-42(41)53)32-59(2)46(66)6-4-5-17-60-20-22-61(23-21-60)37-10-7-34-30-63(50(69)40(34)25-37)43-12-14-45(65)57-49(43)68/h7-11,13,24-26,28-29,31,43H,3-6,12,14-23,30,32H2,1-2H3,(H,58,67)(H,57,65,68)
• InChIKey: HSTLCGZZOLWQFM-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 188.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.07
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[[5-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]pentanoyl-methylamino]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-[[5-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]pentanoyl-methylamino]methyl]piperidin-4-yl]-2,5-difluorobenzamide (CID 170771060) is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[5-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]pentanoyl-methylamino]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-[[5-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]pentanoyl-methylamino]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-[[5-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]pentanoyl-methylamino]methyl]piperidin-4-yl]-2,5-difluorobenzamide is CCOc1cc(-c2ccc(N3CCC(CN(C)C(=O)CCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)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-[[5-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]pentanoyl-methylamino]methyl]piperidin-4-yl]-2,5-difluorobenzamide?

The InChIKey is HSTLCGZZOLWQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55F2N11O6/c1-3-70-38-26-39(47-35(27-54)29-56-64(47)31-38)33-8-13-44(55-28-33)62-18-15-51(16-19-62,58-48(67)41-24-36(52)9-11-42(41)53)32-59(2)46(66)6-4-5-17-60-20-22-61(23-21-60)37-10-7-34-30-63(50(69)40(34)25-37)43-12-14-45(65)57-49(43)68/h7-11,13,24-26,28-29,31,43H,3-6,12,14-23,30,32H2,1-2H3,(H,58,67)(H,57,65,68).

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

N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[5-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]pentanoyl-methylamino]methyl]piperidin-4-yl]-2,5-difluorobenzamide has a molecular weight of 956.07 g/mol, XLogP of 4.93, 15 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-[[5-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]pentanoyl-methylamino]methyl]piperidin-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 170771060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).