4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide

C47H54F4N10O7S — CID 177052427

About 4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide

4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide (PubChem CID 177052427) has the molecular formula C47H54F4N10O7S and a molecular weight of 979.07 g/mol. Its IUPAC name is 4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
• PubChem CID: 177052427
• Molecular Formula: C47H54F4N10O7S
• Molecular Weight: 979.07 g/mol
• Exact Mass: 978.38
• IUPAC Name: 4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
• SMILES: CC(C)(O)Cn1cc(-c2nc(N(c3ccc(S(N)(=O)=O)cc3F)C3CCC(CN4CCC5(CC4)CCN(c4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC5)CC3)ncc2C(F)(F)F)cn1
• InChI: InChI=1S/C47H54F4N10O7S/c1-45(2,66)27-59-26-29(23-54-59)40-35(47(49,50)51)24-53-44(56-40)60(37-10-8-32(22-36(37)48)69(52,67)68)30-5-3-28(4-6-30)25-57-17-13-46(14-18-57)15-19-58(20-16-46)31-7-9-33-34(21-31)43(65)61(42(33)64)38-11-12-39(62)55-41(38)63/h7-10,21-24,26,28,30,38,66H,3-6,11-20,25,27H2,1-2H3,(H2,52,67,68)(H,55,62,63)
• InChIKey: FWXDJLTXQPFNKC-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 217.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.07
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?

The IUPAC name of 4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide (CID 177052427) is 4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide.

What is the SMILES notation for 4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?

The canonical SMILES for 4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide is CC(C)(O)Cn1cc(-c2nc(N(c3ccc(S(N)(=O)=O)cc3F)C3CCC(CN4CCC5(CC4)CCN(c4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC5)CC3)ncc2C(F)(F)F)cn1.

What is the InChIKey of 4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?

The InChIKey is FWXDJLTXQPFNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F4N10O7S/c1-45(2,66)27-59-26-29(23-54-59)40-35(47(49,50)51)24-53-44(56-40)60(37-10-8-32(22-36(37)48)69(52,67)68)30-5-3-28(4-6-30)25-57-17-13-46(14-18-57)15-19-58(20-16-46)31-7-9-33-34(21-31)43(65)61(42(33)64)38-11-12-39(62)55-41(38)63/h7-10,21-24,26,28,30,38,66H,3-6,11-20,25,27H2,1-2H3,(H2,52,67,68)(H,55,62,63).

What are the key properties of 4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?

4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide has a molecular weight of 979.07 g/mol, XLogP of 5.40, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 177052427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).