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

C45H45FN10O5 — CID 171637045

About 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]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-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 171637045) has the molecular formula C45H45FN10O5 and a molecular weight of 824.92 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]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-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
• PubChem CID: 171637045
• Molecular Formula: C45H45FN10O5
• Molecular Weight: 824.92 g/mol
• Exact Mass: 824.36
• IUPAC Name: 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]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(c7ccc(NC8CCC(=O)NC8=O)c(F)c7)CC6)CC5)cn4)c3)n2)c1
• InChI: InChI=1S/C45H45FN10O5/c46-37-23-35(7-8-39(37)50-40-9-11-41(57)51-45(40)60)54-17-19-55(20-18-54)43(59)28-53-15-13-30(14-16-53)29-61-36-25-48-44(49-26-36)34-6-2-4-32(22-34)27-56-42(58)12-10-38(52-56)33-5-1-3-31(21-33)24-47/h1-8,10,12,21-23,25-26,30,40,50H,9,11,13-20,27-29H2,(H,51,57,60)
• InChIKey: BLUSTJXWVWSXRT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 178.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.92
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]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-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 171637045) is 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]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-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]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-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]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(c7ccc(NC8CCC(=O)NC8=O)c(F)c7)CC6)CC5)cn4)c3)n2)c1.

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

The InChIKey is BLUSTJXWVWSXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45FN10O5/c46-37-23-35(7-8-39(37)50-40-9-11-41(57)51-45(40)60)54-17-19-55(20-18-54)43(59)28-53-15-13-30(14-16-53)29-61-36-25-48-44(49-26-36)34-6-2-4-32(22-34)27-56-42(58)12-10-38(52-56)33-5-1-3-31(21-33)24-47/h1-8,10,12,21-23,25-26,30,40,50H,9,11,13-20,27-29H2,(H,51,57,60).

What are the key properties of 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]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-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 824.92 g/mol, XLogP of 4.08, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[5-[[1-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171637045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).