1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide

C49H58FN13O3 — CID 162725475

About 1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide

1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide (PubChem CID 162725475) has the molecular formula C49H58FN13O3 and a molecular weight of 896.09 g/mol. Its IUPAC name is 1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide
• PubChem CID: 162725475
• Molecular Formula: C49H58FN13O3
• Molecular Weight: 896.09 g/mol
• Exact Mass: 895.48
• IUPAC Name: 1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide
• SMILES: CCC1(C(=O)NC2CCC2)CCN(c2ccc(-c3nc(-c4cnn(C5CCC(CN6CCN(c7ccc(N[C@@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C49H58FN13O3/c1-2-49(48(66)56-36-4-3-5-36)16-18-61(19-17-49)43-14-8-33(26-52-43)45-46-34(25-51)27-54-63(46)31-41(57-45)35-28-53-62(30-35)38-10-6-32(7-11-38)29-59-20-22-60(23-21-59)42-13-9-37(24-39(42)50)55-40-12-15-44(64)58-47(40)65/h8-9,13-14,24,26-28,30-32,36,38,40,55H,2-7,10-12,15-23,29H2,1H3,(H,56,66)(H,58,64,65)/t32?,38?,40-/m1/s1
• InChIKey: WFZUFSGYUVEFBW-HDXJVYHGSA-N
• XLogP: 6.10
• TPSA: 181.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.09
LogP ≤ 5	6.10
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 1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide?

The IUPAC name of 1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide (CID 162725475) is 1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide?

The canonical SMILES for 1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide is CCC1(C(=O)NC2CCC2)CCN(c2ccc(-c3nc(-c4cnn(C5CCC(CN6CCN(c7ccc(N[C@@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)c4)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide?

The InChIKey is WFZUFSGYUVEFBW-HDXJVYHGSA-N. The full InChI is InChI=1S/C49H58FN13O3/c1-2-49(48(66)56-36-4-3-5-36)16-18-61(19-17-49)43-14-8-33(26-52-43)45-46-34(25-51)27-54-63(46)31-41(57-45)35-28-53-62(30-35)38-10-6-32(7-11-38)29-59-20-22-60(23-21-59)42-13-9-37(24-39(42)50)55-40-12-15-44(64)58-47(40)65/h8-9,13-14,24,26-28,30-32,36,38,40,55H,2-7,10-12,15-23,29H2,1H3,(H,56,66)(H,58,64,65)/t32?,38?,40-/m1/s1.

What are the key properties of 1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide?

1-[5-[3-cyano-6-[1-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide has a molecular weight of 896.09 g/mol, XLogP of 6.10, 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-[4-[[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]-2-pyridinyl]-N-cyclobutyl-4-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 162725475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).