4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C52H53FN12O4 — CID 162725406

About 4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 162725406) has the molecular formula C52H53FN12O4 and a molecular weight of 929.07 g/mol. Its IUPAC name is 4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 162725406
• Molecular Formula: C52H53FN12O4
• Molecular Weight: 929.07 g/mol
• Exact Mass: 928.43
• IUPAC Name: 4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: N#Cc1cnn2cc(-c3ccc(N4CCN(C(=O)CC5(O)CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)cc3)nc(-c3ccc(N4CC5CC(C4)N5Cc4ccccc4)nc3)c12
• InChI: InChI=1S/C52H53FN12O4/c53-42-24-38(57-43-12-15-47(66)59-51(43)68)9-13-45(42)61-18-16-52(69,17-19-61)26-48(67)62-22-20-60(21-23-62)39-10-6-35(7-11-39)44-33-65-50(37(27-54)29-56-65)49(58-44)36-8-14-46(55-28-36)63-31-40-25-41(32-63)64(40)30-34-4-2-1-3-5-34/h1-11,13-14,24,28-29,33,40-41,43,57,69H,12,15-23,25-26,30-32H2,(H,59,66,68)
• InChIKey: ZTRILUCSSCRVHN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 178.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.07
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 162725406) is 4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is N#Cc1cnn2cc(-c3ccc(N4CCN(C(=O)CC5(O)CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)cc3)nc(-c3ccc(N4CC5CC(C4)N5Cc4ccccc4)nc3)c12.

What is the InChIKey of 4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is ZTRILUCSSCRVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53FN12O4/c53-42-24-38(57-43-12-15-47(66)59-51(43)68)9-13-45(42)61-18-16-52(69,17-19-61)26-48(67)62-22-20-60(21-23-62)39-10-6-35(7-11-39)44-33-65-50(37(27-54)29-56-65)49(58-44)36-8-14-46(55-28-36)63-31-40-25-41(32-63)64(40)30-34-4-2-1-3-5-34/h1-11,13-14,24,28-29,33,40-41,43,57,69H,12,15-23,25-26,30-32H2,(H,59,66,68).

What are the key properties of 4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 929.07 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(6-benzyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-6-[4-[4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 162725406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).