N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide

C₅₄H₆₂F₂N₁₂O₅ — CID 170771136

About N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]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-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (PubChem CID 170771136) has the molecular formula C₅₄H₆₂F₂N₁₂O₅ and a molecular weight of 997.16 g/mol. Its IUPAC name is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]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-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
• PubChem CID: 170771136
• Molecular Formula: C₅₄H₆₂F₂N₁₂O₅
• Molecular Weight: 997.16 g/mol
• Exact Mass: 996.49
• IUPAC Name: N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCCCNc5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
• InChI: InChI=1S/C54H62F2N12O5/c1-3-73-40-30-43(51-37(31-57)33-60-68(51)34-40)36-11-17-47(59-32-36)66-22-19-54(20-23-66,62-53(72)44-28-38(55)12-16-45(44)56)35-65-24-26-67(27-25-65)49(70)10-8-6-4-5-7-9-21-58-39-13-14-41-46(29-39)64(2)63-50(41)42-15-18-48(69)61-52(42)71/h11-14,16-17,28-30,32-34,42,58H,3-10,15,18-27,35H2,1-2H3,(H,62,72)(H,61,69,71)
• InChIKey: SEZRKINDYPNRNA-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 195.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.16
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]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-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (CID 170771136) is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]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-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]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-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCCCNc5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)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-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?

The InChIKey is SEZRKINDYPNRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62F2N12O5/c1-3-73-40-30-43(51-37(31-57)33-60-68(51)34-40)36-11-17-47(59-32-36)66-22-19-54(20-23-66,62-53(72)44-28-38(55)12-16-45(44)56)35-65-24-26-67(27-25-65)49(70)10-8-6-4-5-7-9-21-58-39-13-14-41-46(29-39)64(2)63-50(41)42-15-18-48(69)61-52(42)71/h11-14,16-17,28-30,32-34,42,58H,3-10,15,18-27,35H2,1-2H3,(H,62,72)(H,61,69,71).

What are the key properties of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]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-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide has a molecular weight of 997.16 g/mol, XLogP of 7.11, 19 rotatable bonds, 3 hydrogen bond donors, and 14 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-[9-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]nonanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 170771136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170771136 — identifiers, structure, computed properties (public domain)

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