3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C51H56FN11O5 — CID 171637015

About 3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637015) has the molecular formula C51H56FN11O5 and a molecular weight of 922.08 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 171637015
• Molecular Formula: C51H56FN11O5
• Molecular Weight: 922.08 g/mol
• Exact Mass: 921.44
• IUPAC Name: 3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(CC(=O)N6CCN(CC7CCN(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)CC5)cn4)c3)n2)c1
• InChI: InChI=1S/C51H56FN11O5/c52-43-27-41(56-45-8-11-47(64)57-51(45)67)7-10-46(43)61-19-15-35(16-20-61)31-60-21-23-62(24-22-60)49(66)33-59-17-13-36(14-18-59)34-68-42-29-54-50(55-30-42)40-6-2-4-38(26-40)32-63-48(65)12-9-44(58-63)39-5-1-3-37(25-39)28-53/h1-7,9-10,12,25-27,29-30,35-36,45,56H,8,11,13-24,31-34H2,(H,57,64,67)
• InChIKey: YPLJZILIGCOMQL-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 181.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.08
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The IUPAC name of 3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637015) is 3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

What is the SMILES notation for 3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The canonical SMILES for 3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(CC(=O)N6CCN(CC7CCN(c8ccc(NC9CCC(=O)NC9=O)cc8F)CC7)CC6)CC5)cn4)c3)n2)c1.

What is the InChIKey of 3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

The InChIKey is YPLJZILIGCOMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56FN11O5/c52-43-27-41(56-45-8-11-47(64)57-51(45)67)7-10-46(43)61-19-15-35(16-20-61)31-60-21-23-62(24-22-60)49(66)33-59-17-13-36(14-18-59)34-68-42-29-54-50(55-30-42)40-6-2-4-38(26-40)32-63-48(65)12-9-44(58-63)39-5-1-3-37(25-39)28-53/h1-7,9-10,12,25-27,29-30,35-36,45,56H,8,11,13-24,31-34H2,(H,57,64,67).

What are the key properties of 3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?

3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 922.08 g/mol, XLogP of 4.80, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[5-[[1-[2-[4-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).