5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C46H41ClFN7O6 — CID 169227104

About 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 169227104) has the molecular formula C46H41ClFN7O6 and a molecular weight of 842.33 g/mol. Its IUPAC name is 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 169227104
• Molecular Formula: C46H41ClFN7O6
• Molecular Weight: 842.33 g/mol
• Exact Mass: 841.28
• IUPAC Name: 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CN2CCN(CCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c1
• InChI: InChI=1S/C46H41ClFN7O6/c47-43-32(5-3-7-35(43)34-6-1-2-9-37(34)48)28-60-33-12-11-31(40(22-33)61-27-30-21-29(23-49)24-50-25-30)26-54-19-17-53(18-20-54)16-15-51-38-10-4-8-36-42(38)46(59)55(45(36)58)39-13-14-41(56)52-44(39)57/h1-12,21-22,24-25,39,51H,13-20,26-28H2,(H,52,56,57)
• InChIKey: CPPSVQCQONMQBI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 157.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.33
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 169227104) is 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CN2CCN(CCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c1.

What is the InChIKey of 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is CPPSVQCQONMQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41ClFN7O6/c47-43-32(5-3-7-35(43)34-6-1-2-9-37(34)48)28-60-33-12-11-31(40(22-33)61-27-30-21-29(23-49)24-50-25-30)26-54-19-17-53(18-20-54)16-15-51-38-10-4-8-36-42(38)46(59)55(45(36)58)39-13-14-41(56)52-44(39)57/h1-12,21-22,24-25,39,51H,13-20,26-28H2,(H,52,56,57).

What are the key properties of 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 842.33 g/mol, XLogP of 6.20, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-2-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 169227104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).