6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C47H49FN14O4 — CID 162725413

About 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 162725413) has the molecular formula C47H49FN14O4 and a molecular weight of 893.00 g/mol. Its IUPAC name is 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 162725413
• Molecular Formula: C47H49FN14O4
• Molecular Weight: 893.00 g/mol
• Exact Mass: 892.40
• IUPAC Name: 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: N#Cc1cnn2cc(-c3cnn(C4CCN(C(=O)CC5(O)CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)c3)nc(-c3ccc(N4CCC(c5ncccn5)CC4)nc3)c12
• InChI: InChI=1S/C47H49FN14O4/c48-36-22-34(55-37-4-7-41(63)57-46(37)65)3-5-39(36)58-20-12-47(66,13-21-58)23-42(64)60-18-10-35(11-19-60)61-28-33(27-53-61)38-29-62-44(32(24-49)26-54-62)43(56-38)31-2-6-40(52-25-31)59-16-8-30(9-17-59)45-50-14-1-15-51-45/h1-3,5-6,14-15,22,25-30,35,37,55,66H,4,7-13,16-21,23H2,(H,57,63,65)
• InChIKey: KSSDLMHZUTZACT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 215.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.00
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 162725413) is 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is N#Cc1cnn2cc(-c3cnn(C4CCN(C(=O)CC5(O)CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)c3)nc(-c3ccc(N4CCC(c5ncccn5)CC4)nc3)c12.

What is the InChIKey of 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is KSSDLMHZUTZACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49FN14O4/c48-36-22-34(55-37-4-7-41(63)57-46(37)65)3-5-39(36)58-20-12-47(66,13-21-58)23-42(64)60-18-10-35(11-19-60)61-28-33(27-53-61)38-29-62-44(32(24-49)26-54-62)43(56-38)31-2-6-40(52-25-31)59-16-8-30(9-17-59)45-50-14-1-15-51-45/h1-3,5-6,14-15,22,25-30,35,37,55,66H,4,7-13,16-21,23H2,(H,57,63,65).

What are the key properties of 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 893.00 g/mol, XLogP of 4.64, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[1-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperidin-4-yl]pyrazol-4-yl]-4-[6-(4-pyrimidin-2-ylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 162725413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).