1-[5-[3-cyano-6-[1-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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

C49H58FN13O4 — CID 168856920

About 1-[5-[3-cyano-6-[1-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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 168856920) has the molecular formula C49H58FN13O4 and a molecular weight of 912.09 g/mol. Its IUPAC name is 1-[5-[3-cyano-6-[1-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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: 168856920
• Molecular Formula: C49H58FN13O4
• Molecular Weight: 912.09 g/mol
• Exact Mass: 911.47
• IUPAC Name: 1-[5-[3-cyano-6-[1-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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)CN6CCC(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C49H58FN13O4/c1-4-49(48(67)55-31(2)3)15-21-60(22-16-49)42-9-5-33(25-52-42)45-46-34(24-51)26-54-63(46)29-41(57-45)35-27-53-62(28-35)37-13-19-61(20-14-37)44(65)30-59-17-11-32(12-18-59)38-7-6-36(23-39(38)50)56-40-8-10-43(64)58-47(40)66/h5-7,9,23,25-29,31-32,37,40,56H,4,8,10-22,30H2,1-3H3,(H,55,67)(H,58,64,66)
• InChIKey: ABAZFKMUVNJIFB-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 198.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.09
LogP ≤ 5	5.45
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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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 168856920) is 1-[5-[3-cyano-6-[1-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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)CN6CCC(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 1-[5-[3-cyano-6-[1-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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 ABAZFKMUVNJIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58FN13O4/c1-4-49(48(67)55-31(2)3)15-21-60(22-16-49)42-9-5-33(25-52-42)45-46-34(24-51)26-54-63(46)29-41(57-45)35-27-53-62(28-35)37-13-19-61(20-14-37)44(65)30-59-17-11-32(12-18-59)38-7-6-36(23-39(38)50)56-40-8-10-43(64)58-47(40)66/h5-7,9,23,25-29,31-32,37,40,56H,4,8,10-22,30H2,1-3H3,(H,55,67)(H,58,64,66).

What are the key properties of 1-[5-[3-cyano-6-[1-[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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 912.09 g/mol, XLogP of 5.45, 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-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-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 168856920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).