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

C42H59F2N9O5 — CID 172591742

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

N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen (PubChem CID 172591742) has the molecular formula C42H59F2N9O5 and a molecular weight of 807.99 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-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen
• PubChem CID: 172591742
• Molecular Formula: C42H59F2N9O5
• Molecular Weight: 807.99 g/mol
• Exact Mass: 807.46
• IUPAC Name: N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen
• SMILES: O=C1CCC(Nc2ccc(C3CCN(C4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7ccnc(N8CCOCC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C42H51F2N9O5.4H2/c43-33-22-30(47-35-11-12-37(54)50-41(35)57)7-10-32(33)25-14-17-52(18-15-25)31-8-5-28(6-9-31)48-40(56)26-1-3-29(4-2-26)49-42-46-23-34(44)39(51-42)27-13-16-45-36(21-27)53-19-20-58-24-38(53)55;;;;/h7,10,13,16,21-23,25-26,28-29,31,35,47H,1-6,8-9,11-12,14-15,17-20,24H2,(H,48,56)(H,46,49,51)(H,50,54,57);4*1H
• InChIKey: ZCZBUJOEFSZGCX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 170.78 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	807.99
LogP ≤ 5	5.66
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-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen?

The IUPAC name of N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen (CID 172591742) is N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen.

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-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen?

The canonical SMILES for N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen is O=C1CCC(Nc2ccc(C3CCN(C4CCC(NC(=O)C5CCC(Nc6ncc(F)c(-c7ccnc(N8CCOCC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.[H][H].[H][H].[H][H].[H][H].

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-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen?

The InChIKey is ZCZBUJOEFSZGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F2N9O5.4H2/c43-33-22-30(47-35-11-12-37(54)50-41(35)57)7-10-32(33)25-14-17-52(18-15-25)31-8-5-28(6-9-31)48-40(56)26-1-3-29(4-2-26)49-42-46-23-34(44)39(51-42)27-13-16-45-36(21-27)53-19-20-58-24-38(53)55;;;;/h7,10,13,16,21-23,25-26,28-29,31,35,47H,1-6,8-9,11-12,14-15,17-20,24H2,(H,48,56)(H,46,49,51)(H,50,54,57);4*1H.

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-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen?

N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen has a molecular weight of 807.99 g/mol, XLogP of 5.66, 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-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 172591742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).