3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C53H61ClFN9O4 — CID 163378075

About 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 163378075) has the molecular formula C53H61ClFN9O4 and a molecular weight of 942.58 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 163378075
• Molecular Formula: C53H61ClFN9O4
• Molecular Weight: 942.58 g/mol
• Exact Mass: 941.45
• IUPAC Name: 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4(F)CCN(C5CC6(CCN(c7nccc(COc8ccc(C(C)(C)c9cc(Cl)cc(C#N)c9)cc8)n7)CC6)C5)CC4)CC3)c21
• InChI: InChI=1S/C53H61ClFN9O4/c1-51(2,38-27-35(32-56)28-39(54)29-38)37-7-9-42(10-8-37)68-33-40-13-20-57-49(58-40)63-23-16-52(17-24-63)30-41(31-52)62-25-18-53(55,19-26-62)34-61-21-14-36(15-22-61)43-5-4-6-44-47(43)60(3)50(67)64(44)45-11-12-46(65)59-48(45)66/h4-10,13,20,27-29,36,41,45H,11-12,14-19,21-26,30-31,33-34H2,1-3H3,(H,59,65,66)
• InChIKey: KNKAOGDZKHEBRZ-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 141.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.58
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 163378075) is 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4(F)CCN(C5CC6(CCN(c7nccc(COc8ccc(C(C)(C)c9cc(Cl)cc(C#N)c9)cc8)n7)CC6)C5)CC4)CC3)c21.

What is the InChIKey of 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is KNKAOGDZKHEBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61ClFN9O4/c1-51(2,38-27-35(32-56)28-39(54)29-38)37-7-9-42(10-8-37)68-33-40-13-20-57-49(58-40)63-23-16-52(17-24-63)30-41(31-52)62-25-18-53(55,19-26-62)34-61-21-14-36(15-22-61)43-5-4-6-44-47(43)60(3)50(67)64(44)45-11-12-46(65)59-48(45)66/h4-10,13,20,27-29,36,41,45H,11-12,14-19,21-26,30-31,33-34H2,1-3H3,(H,59,65,66).

What are the key properties of 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 942.58 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[4-[[2-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 163378075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).