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

C43H49F2N9O4 — CID 172590634

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

N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 172590634) has the molecular formula C43H49F2N9O4 and a molecular weight of 793.92 g/mol. Its IUPAC name is N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 172590634
• Molecular Formula: C43H49F2N9O4
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.39
• IUPAC Name: N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: O=C1CCC(Nc2ccc(C3CCN(C4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(-n8ccccc8=O)n7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C43H49F2N9O4/c44-33-24-30(47-36-17-18-38(55)51-42(36)58)13-16-32(33)26-19-22-53(23-20-26)31-14-11-28(12-15-31)48-41(57)27-7-9-29(10-8-27)49-43-46-25-34(45)40(52-43)35-4-3-5-37(50-35)54-21-2-1-6-39(54)56/h1-6,13,16,21,24-29,31,36,47H,7-12,14-15,17-20,22-23H2,(H,48,57)(H,46,49,52)(H,51,55,58)
• InChIKey: KCPDLRHKPHZSCH-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 163.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 172590634) is N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is O=C1CCC(Nc2ccc(C3CCN(C4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7cccc(-n8ccccc8=O)n7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.

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

The InChIKey is KCPDLRHKPHZSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F2N9O4/c44-33-24-30(47-36-17-18-38(55)51-42(36)58)13-16-32(33)26-19-22-53(23-20-26)31-14-11-28(12-15-31)48-41(57)27-7-9-29(10-8-27)49-43-46-25-34(45)40(52-43)35-4-3-5-37(50-35)54-21-2-1-6-39(54)56/h1-6,13,16,21,24-29,31,36,47H,7-12,14-15,17-20,22-23H2,(H,48,57)(H,46,49,52)(H,51,55,58).

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

N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 793.92 g/mol, XLogP of 5.46, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 172590634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).