4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide

C44H50F2N8O4 — CID 172591814

About 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide

4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide (PubChem CID 172591814) has the molecular formula C44H50F2N8O4 and a molecular weight of 792.93 g/mol. Its IUPAC name is 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
• PubChem CID: 172591814
• Molecular Formula: C44H50F2N8O4
• Molecular Weight: 792.93 g/mol
• Exact Mass: 792.39
• IUPAC Name: 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
• SMILES: O=C1CCC(Nc2ccc(C3CCN(C4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(-n8ccccc8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C44H50F2N8O4/c45-36-25-32(48-38-17-18-39(55)51-43(38)58)13-16-35(36)27-19-22-53(23-20-27)33-14-7-28(8-15-33)42(57)49-30-9-11-31(12-10-30)50-44-47-26-37(46)41(52-44)29-4-3-5-34(24-29)54-21-2-1-6-40(54)56/h1-6,13,16,21,24-28,30-31,33,38,48H,7-12,14-15,17-20,22-23H2,(H,49,57)(H,47,50,52)(H,51,55,58)
• InChIKey: YCQHAKFQHLHTIK-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 150.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.93
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide (CID 172591814) is 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide is O=C1CCC(Nc2ccc(C3CCN(C4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(-n8ccccc8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide?

The InChIKey is YCQHAKFQHLHTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F2N8O4/c45-36-25-32(48-38-17-18-39(55)51-43(38)58)13-16-35(36)27-19-22-53(23-20-27)33-14-7-28(8-15-33)42(57)49-30-9-11-31(12-10-30)50-44-47-26-37(46)41(52-44)29-4-3-5-34(24-29)54-21-2-1-6-40(54)56/h1-6,13,16,21,24-28,30-31,33,38,48H,7-12,14-15,17-20,22-23H2,(H,49,57)(H,47,50,52)(H,51,55,58).

What are the key properties of 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide?

4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide has a molecular weight of 792.93 g/mol, XLogP of 6.07, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172591814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).