ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate

C52H73FN12O6 — CID 176684048

About ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate

ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate (PubChem CID 176684048) has the molecular formula C52H73FN12O6 and a molecular weight of 981.23 g/mol. Its IUPAC name is ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate
• PubChem CID: 176684048
• Molecular Formula: C52H73FN12O6
• Molecular Weight: 981.23 g/mol
• Exact Mass: 980.58
• IUPAC Name: ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cnc(Nc2cnn(C)c2)cc1NC1CCC(CN2CCN(C(=O)C3CCC(C(=O)N4CCC(CN5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)CC3)CC2)CC1
• InChI: InChI=1S/C52H73FN12O6/c1-3-71-52(70)42-31-54-47(58-41-30-55-60(2)34-41)29-45(42)56-39-10-4-35(5-11-39)32-62-22-26-65(27-23-62)51(69)38-8-6-37(7-9-38)50(68)64-18-16-36(17-19-64)33-61-20-24-63(25-21-61)46-14-12-40(28-43(46)53)57-44-13-15-48(66)59-49(44)67/h12,14,28-31,34-39,44,57H,3-11,13,15-27,32-33H2,1-2H3,(H2,54,56,58)(H,59,66,67)
• InChIKey: QKQWNTUFHICYMB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 189.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.23
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate?

The IUPAC name of ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate (CID 176684048) is ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate?

The canonical SMILES for ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate is CCOC(=O)c1cnc(Nc2cnn(C)c2)cc1NC1CCC(CN2CCN(C(=O)C3CCC(C(=O)N4CCC(CN5CCN(c6ccc(NC7CCC(=O)NC7=O)cc6F)CC5)CC4)CC3)CC2)CC1.

What is the InChIKey of ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate?

The InChIKey is QKQWNTUFHICYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H73FN12O6/c1-3-71-52(70)42-31-54-47(58-41-30-55-60(2)34-41)29-45(42)56-39-10-4-35(5-11-39)32-62-22-26-65(27-23-62)51(69)38-8-6-37(7-9-38)50(68)64-18-16-36(17-19-64)33-61-20-24-63(25-21-61)46-14-12-40(28-43(46)53)57-44-13-15-48(66)59-49(44)67/h12,14,28-31,34-39,44,57H,3-11,13,15-27,32-33H2,1-2H3,(H2,54,56,58)(H,59,66,67).

What are the key properties of ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate?

ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate has a molecular weight of 981.23 g/mol, XLogP of 5.07, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[[4-[4-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]methyl]cyclohexyl]amino]-6-[(1-methylpyrazol-4-yl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 176684048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).