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

C50H57ClFN9O4 — CID 163378067

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

3-chloro-5-[2-[4-[[2-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 163378067) has the molecular formula C50H57ClFN9O4 and a molecular weight of 902.52 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[4-[[2-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 163378067
• Molecular Formula: C50H57ClFN9O4
• Molecular Weight: 902.52 g/mol
• Exact Mass: 901.42
• IUPAC Name: 3-chloro-5-[2-[4-[[2-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CCN(CC5(F)CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)CC4)CC3)cc21
• InChI: InChI=1S/C50H57ClFN9O4/c1-49(2,37-26-33(30-53)27-38(51)29-37)36-5-7-41(8-6-36)65-31-39-12-19-54-47(55-39)60-24-17-50(52,18-25-60)32-58-20-15-40(16-21-58)59-22-13-34(14-23-59)35-4-9-42-44(28-35)57(3)48(64)61(42)43-10-11-45(62)56-46(43)63/h4-9,12,19,26-29,34,40,43H,10-11,13-18,20-25,31-32H2,1-3H3,(H,56,62,63)
• InChIKey: NLANNOTXXPVDIN-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 141.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.52
LogP ≤ 5	7.19
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-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 163378067) is 3-chloro-5-[2-[4-[[2-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

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

The canonical SMILES for 3-chloro-5-[2-[4-[[2-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CCN(CC5(F)CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)CC4)CC3)cc21.

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

The InChIKey is NLANNOTXXPVDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57ClFN9O4/c1-49(2,37-26-33(30-53)27-38(51)29-37)36-5-7-41(8-6-36)65-31-39-12-19-54-47(55-39)60-24-17-50(52,18-25-60)32-58-20-15-40(16-21-58)59-22-13-34(14-23-59)35-4-9-42-44(28-35)57(3)48(64)61(42)43-10-11-45(62)56-46(43)63/h4-9,12,19,26-29,34,40,43H,10-11,13-18,20-25,31-32H2,1-3H3,(H,56,62,63).

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

3-chloro-5-[2-[4-[[2-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 902.52 g/mol, XLogP of 7.19, 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-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 163378067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).