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

C42H47F4N11O8S — CID 177052983

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

4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3-fluorobenzenesulfonamide (PubChem CID 177052983) has the molecular formula C42H47F4N11O8S and a molecular weight of 941.97 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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3-fluorobenzenesulfonamide
• PubChem CID: 177052983
• Molecular Formula: C42H47F4N11O8S
• Molecular Weight: 941.97 g/mol
• Exact Mass: 941.33
• IUPAC Name: 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3-fluorobenzenesulfonamide
• SMILES: CC(C)(O)C/N=C/C(=C\N)c1nc(Nc2ccc(S(=O)(=O)NCCN3CCC4(CC3)CN(C(=O)CNc3cccc5c3C(=O)N(C3CCC(=O)NC3=O)C5=O)C4)cc2F)ncc1C(F)(F)F
• InChI: InChI=1S/C42H47F4N11O8S/c1-40(2,63)21-48-18-24(17-47)35-27(42(44,45)46)19-50-39(54-35)52-29-7-6-25(16-28(29)43)66(64,65)51-12-15-55-13-10-41(11-14-55)22-56(23-41)33(59)20-49-30-5-3-4-26-34(30)38(62)57(37(26)61)31-8-9-32(58)53-36(31)60/h3-7,16-19,31,49,51,63H,8-15,20-23,47H2,1-2H3,(H,50,52,54)(H,53,58,60)/b24-17+,48-18+
• InChIKey: CCNXUGNHDNVZPB-ACHVGKJGSA-N
• XLogP: 2.24
• TPSA: 261.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.97
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3-fluorobenzenesulfonamide (CID 177052983) is 4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3-fluorobenzenesulfonamide is CC(C)(O)C/N=C/C(=C\N)c1nc(Nc2ccc(S(=O)(=O)NCCN3CCC4(CC3)CN(C(=O)CNc3cccc5c3C(=O)N(C3CCC(=O)NC3=O)C5=O)C4)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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3-fluorobenzenesulfonamide?

The InChIKey is CCNXUGNHDNVZPB-ACHVGKJGSA-N. The full InChI is InChI=1S/C42H47F4N11O8S/c1-40(2,63)21-48-18-24(17-47)35-27(42(44,45)46)19-50-39(54-35)52-29-7-6-25(16-28(29)43)66(64,65)51-12-15-55-13-10-41(11-14-55)22-56(23-41)33(59)20-49-30-5-3-4-26-34(30)38(62)57(37(26)61)31-8-9-32(58)53-36(31)60/h3-7,16-19,31,49,51,63H,8-15,20-23,47H2,1-2H3,(H,50,52,54)(H,53,58,60)/b24-17+,48-18+.

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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3-fluorobenzenesulfonamide?

4-[[4-[(E)-1-amino-3-(2-hydroxy-2-methylpropyl)iminoprop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3-fluorobenzenesulfonamide has a molecular weight of 941.97 g/mol, XLogP of 2.24, 15 rotatable bonds, 6 hydrogen bond donors, and 15 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-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 177052983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).