1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide

C51H60FN13O4 — CID 162726018

About 1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide

1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 162726018) has the molecular formula C51H60FN13O4 and a molecular weight of 938.13 g/mol. Its IUPAC name is 1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide
• PubChem CID: 162726018
• Molecular Formula: C51H60FN13O4
• Molecular Weight: 938.13 g/mol
• Exact Mass: 937.49
• IUPAC Name: 1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide
• SMILES: CCC1(C(=O)NC(C)C)CCN(c2ccc(-c3nc(-c4cnn(C5CCN(C(=O)CN6C7CCC6CC(c6ccc(NC8CCC(=O)NC8=O)cc6F)C7)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C51H60FN13O4/c1-4-51(50(69)57-31(2)3)15-19-61(20-16-51)44-11-5-32(25-54-44)47-48-34(24-53)26-56-65(48)29-43(59-47)35-27-55-64(28-35)37-13-17-62(18-14-37)46(67)30-63-38-7-8-39(63)22-33(21-38)40-9-6-36(23-41(40)52)58-42-10-12-45(66)60-49(42)68/h5-6,9,11,23,25-29,31,33,37-39,42,58H,4,7-8,10,12-22,30H2,1-3H3,(H,57,69)(H,60,66,68)
• InChIKey: ZOEOOVIZEDQWAJ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 198.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.13
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide (CID 162726018) is 1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide is CCC1(C(=O)NC(C)C)CCN(c2ccc(-c3nc(-c4cnn(C5CCN(C(=O)CN6C7CCC6CC(c6ccc(NC8CCC(=O)NC8=O)cc6F)C7)CC5)c4)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?

The InChIKey is ZOEOOVIZEDQWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60FN13O4/c1-4-51(50(69)57-31(2)3)15-19-61(20-16-51)44-11-5-32(25-54-44)47-48-34(24-53)26-56-65(48)29-43(59-47)35-27-55-64(28-35)37-13-17-62(18-14-37)46(67)30-63-38-7-8-39(63)22-33(21-38)40-9-6-36(23-41(40)52)58-42-10-12-45(66)60-49(42)68/h5-6,9,11,23,25-29,31,33,37-39,42,58H,4,7-8,10,12-22,30H2,1-3H3,(H,57,69)(H,60,66,68).

What are the key properties of 1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide?

1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 938.13 g/mol, XLogP of 5.98, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-cyano-6-[1-[1-[2-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-8-azabicyclo[3.2.1]octan-8-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-4-ethyl-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 162726018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).