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]piperazin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide

C56H64F2N12O6 — CID 170770946

IUPACN-[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]piperazin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
SMILESCCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C56H64F2N12O6/c1-2-76-43-31-45(52-40(32-59)34-61-70(52)36-43)38-8-14-49(60-33-38)67-19-16-56(17-20-67,63-53(73)46-30-41(57)9-12-47(46)58)37-65-23-27-68(28-24-65)51(72)7-5-3-4-6-18-64-21-25-66(26-22-64)42-10-11-44-39(29-42)35-69(55(44)75)48-13-15-50(71)62-54(48)74/h8-12,14,29-31,33-34,36,48H,2-7,13,15-28,35,37H2,1H3,(H,63,73)(H,62,71,74)
InChIKeyPUWIOAJVRUCQTR-UHFFFAOYSA-N
MW1039.20 g/mol
LogP5.39
Rot. Bonds17

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]piperazin-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]piperazin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (PubChem CID 170770946) has the molecular formula C56H64F2N12O6 and a molecular weight of 1039.20 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]piperazin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[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]piperazin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
PubChem CID170770946
Molecular FormulaC56H64F2N12O6
Molecular Weight1039.20 g/mol
Exact Mass1038.50
IUPAC NameN-[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]piperazin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide
SMILESCCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C56H64F2N12O6/c1-2-76-43-31-45(52-40(32-59)34-61-70(52)36-43)38-8-14-49(60-33-38)67-19-16-56(17-20-67,63-53(73)46-30-41(57)9-12-47(46)58)37-65-23-27-68(28-24-65)51(72)7-5-3-4-6-18-64-21-25-66(26-22-64)42-10-11-44-39(29-42)35-69(55(44)75)48-13-15-50(71)62-54(48)74/h8-12,14,29-31,33-34,36,48H,2-7,13,15-28,35,37H2,1H3,(H,63,73)(H,62,71,74)
InChIKeyPUWIOAJVRUCQTR-UHFFFAOYSA-N
XLogP5.39
TPSA192.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.20
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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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]piperazin-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]piperazin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide (CID 170770946) 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]piperazin-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]piperazin-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]piperazin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCN(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]piperazin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide?
The InChIKey is PUWIOAJVRUCQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64F2N12O6/c1-2-76-43-31-45(52-40(32-59)34-61-70(52)36-43)38-8-14-49(60-33-38)67-19-16-56(17-20-67,63-53(73)46-30-41(57)9-12-47(46)58)37-65-23-27-68(28-24-65)51(72)7-5-3-4-6-18-64-21-25-66(26-22-64)42-10-11-44-39(29-42)35-69(55(44)75)48-13-15-50(71)62-54(48)74/h8-12,14,29-31,33-34,36,48H,2-7,13,15-28,35,37H2,1H3,(H,63,73)(H,62,71,74).
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]piperazin-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]piperazin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide has a molecular weight of 1039.20 g/mol, XLogP of 5.39, 17 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-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]heptanoyl]piperazin-1-yl]methyl]piperidin-4-yl]-2,5-difluorobenzamide is sourced from PubChem (CID 170770946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).