6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C49H55FN12O5 — CID 168856860

About 6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 168856860) has the molecular formula C49H55FN12O5 and a molecular weight of 911.06 g/mol. Its IUPAC name is 6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 168856860
• Molecular Formula: C49H55FN12O5
• Molecular Weight: 911.06 g/mol
• Exact Mass: 910.44
• IUPAC Name: 6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: CCC1(C=O)CCN(c2ccc(-c3nc(-c4cnn(C5CCC6(CC5)CN(C(=O)CC5(O)CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC5)C6)c4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C49H55FN12O5/c1-2-47(31-63)13-17-59(18-14-47)41-7-3-32(24-52-41)44-45-33(23-51)25-54-62(45)28-39(56-44)34-26-53-61(27-34)36-9-11-48(12-10-36)29-60(30-48)43(65)22-49(67)15-19-58(20-16-49)40-6-4-35(21-37(40)50)55-38-5-8-42(64)57-46(38)66/h3-4,6-7,21,24-28,31,36,38,55,67H,2,5,8-20,22,29-30H2,1H3,(H,57,64,66)
• InChIKey: KHPGDUXTYPULBZ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 206.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.06
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 168856860) is 6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is CCC1(C=O)CCN(c2ccc(-c3nc(-c4cnn(C5CCC6(CC5)CN(C(=O)CC5(O)CCN(c7ccc(NC8CCC(=O)NC8=O)cc7F)CC5)C6)c4)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is KHPGDUXTYPULBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55FN12O5/c1-2-47(31-63)13-17-59(18-14-47)41-7-3-32(24-52-41)44-45-33(23-51)25-54-62(45)28-39(56-44)34-26-53-61(27-34)36-9-11-48(12-10-36)29-60(30-48)43(65)22-49(67)15-19-58(20-16-49)40-6-4-35(21-37(40)50)55-38-5-8-42(64)57-46(38)66/h3-4,6-7,21,24-28,31,36,38,55,67H,2,5,8-20,22,29-30H2,1H3,(H,57,64,66).

What are the key properties of 6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 911.06 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2-azaspiro[3.5]nonan-7-yl]pyrazol-4-yl]-4-[6-(4-ethyl-4-formylpiperidin-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 168856860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).