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

C54H60F2N12O6 — CID 170770931

About N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (PubChem CID 170770931) has the molecular formula C54H60F2N12O6 and a molecular weight of 1011.15 g/mol. Its IUPAC name is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
• PubChem CID: 170770931
• Molecular Formula: C54H60F2N12O6
• Molecular Weight: 1011.15 g/mol
• Exact Mass: 1010.47
• IUPAC Name: N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCN5CCN(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/C54H60F2N12O6/c1-2-74-41-29-43(50-38(30-57)32-59-68(50)34-41)36-6-12-47(58-31-36)65-17-14-54(15-18-65,61-51(71)44-28-39(55)7-10-45(44)56)35-63-21-25-66(26-22-63)49(70)5-3-4-16-62-19-23-64(24-20-62)40-8-9-42-37(27-40)33-67(53(42)73)46-11-13-48(69)60-52(46)72/h6-10,12,27-29,31-32,34,46H,2-5,11,13-26,33,35H2,1H3,(H,61,71)(H,60,69,72)
• InChIKey: NYBVAWSHGVYVHB-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 192.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.15
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (CID 170770931) is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCN5CCN(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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?

The InChIKey is NYBVAWSHGVYVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60F2N12O6/c1-2-74-41-29-43(50-38(30-57)32-59-68(50)34-41)36-6-12-47(58-31-36)65-17-14-54(15-18-65,61-51(71)44-28-39(55)7-10-45(44)56)35-63-21-25-66(26-22-63)49(70)5-3-4-16-62-19-23-64(24-20-62)40-8-9-42-37(27-40)33-67(53(42)73)46-11-13-48(69)60-52(46)72/h6-10,12,27-29,31-32,34,46H,2-5,11,13-26,33,35H2,1H3,(H,61,71)(H,60,69,72).

What are the key properties of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-[[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide has a molecular weight of 1011.15 g/mol, XLogP of 4.61, 15 rotatable bonds, 2 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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 170770931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).