4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide

C44H51F4N9O5S — CID 177052875

About 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide

4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide (PubChem CID 177052875) has the molecular formula C44H51F4N9O5S and a molecular weight of 894.01 g/mol. Its IUPAC name is 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide
• PubChem CID: 177052875
• Molecular Formula: C44H51F4N9O5S
• Molecular Weight: 894.01 g/mol
• Exact Mass: 893.37
• IUPAC Name: 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide
• SMILES: CC(C)(O)C/N=C/C(=C\N)c1nc(Nc2ccc(S(=O)(=O)NC3CCC(C#CN4CCC5(CC4)CN(c4cccc(C6CCC(=O)NC6=O)c4)C5)CC3)cc2F)ncc1C(F)(F)F
• InChI: InChI=1S/C44H51F4N9O5S/c1-42(2,60)25-50-23-30(22-49)39-35(44(46,47)48)24-51-41(54-39)52-37-12-10-33(21-36(37)45)63(61,62)55-31-8-6-28(7-9-31)14-17-56-18-15-43(16-19-56)26-57(27-43)32-5-3-4-29(20-32)34-11-13-38(58)53-40(34)59/h3-5,10,12,20-24,28,31,34,55,60H,6-9,11,13,15-16,18-19,25-27,49H2,1-2H3,(H,51,52,54)(H,53,58,59)/b30-22+,50-23+
• InChIKey: MIPGTZIVPUWTIF-FGGZMCMOSA-N
• XLogP: 5.44
• TPSA: 195.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.01
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide?

The IUPAC name of 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide (CID 177052875) is 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide.

What is the SMILES notation for 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide?

The canonical SMILES for 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide is CC(C)(O)C/N=C/C(=C\N)c1nc(Nc2ccc(S(=O)(=O)NC3CCC(C#CN4CCC5(CC4)CN(c4cccc(C6CCC(=O)NC6=O)c4)C5)CC3)cc2F)ncc1C(F)(F)F.

What is the InChIKey of 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide?

The InChIKey is MIPGTZIVPUWTIF-FGGZMCMOSA-N. The full InChI is InChI=1S/C44H51F4N9O5S/c1-42(2,60)25-50-23-30(22-49)39-35(44(46,47)48)24-51-41(54-39)52-37-12-10-33(21-36(37)45)63(61,62)55-31-8-6-28(7-9-31)14-17-56-18-15-43(16-19-56)26-57(27-43)32-5-3-4-29(20-32)34-11-13-38(58)53-40(34)59/h3-5,10,12,20-24,28,31,34,55,60H,6-9,11,13,15-16,18-19,25-27,49H2,1-2H3,(H,51,52,54)(H,53,58,59)/b30-22+,50-23+.

What are the key properties of 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide?

4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide has a molecular weight of 894.01 g/mol, XLogP of 5.44, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[4-[2-[2-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethynyl]cyclohexyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 177052875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).