3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione

C38H47BrFN7O3 — CID 170978363

About 3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione

3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione (PubChem CID 170978363) has the molecular formula C38H47BrFN7O3 and a molecular weight of 748.74 g/mol. Its IUPAC name is 3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione
• PubChem CID: 170978363
• Molecular Formula: C38H47BrFN7O3
• Molecular Weight: 748.74 g/mol
• Exact Mass: 747.29
• IUPAC Name: 3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione
• SMILES: CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(CN3CCC4(CC3)CCN(c3ccc(C5CCC(=O)NC5=O)cc3F)CC4)cc2)C1
• InChI: InChI=1S/C38H47BrFN7O3/c1-44-23-28(19-29(24-44)42-32-21-41-45(2)37(50)35(32)39)26-5-3-25(4-6-26)22-46-15-11-38(12-16-46)13-17-47(18-14-38)33-9-7-27(20-31(33)40)30-8-10-34(48)43-36(30)49/h3-7,9,20-21,28-30,42H,8,10-19,22-24H2,1-2H3,(H,43,48,49)
• InChIKey: YBFWJFTXPDWNKM-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 102.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.74
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione (CID 170978363) is 3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione is CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(CN3CCC4(CC3)CCN(c3ccc(C5CCC(=O)NC5=O)cc3F)CC4)cc2)C1.

What is the InChIKey of 3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione?

The InChIKey is YBFWJFTXPDWNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47BrFN7O3/c1-44-23-28(19-29(24-44)42-32-21-41-45(2)37(50)35(32)39)26-5-3-25(4-6-26)22-46-15-11-38(12-16-46)13-17-47(18-14-38)33-9-7-27(20-31(33)40)30-8-10-34(48)43-36(30)49/h3-7,9,20-21,28-30,42H,8,10-19,22-24H2,1-2H3,(H,43,48,49).

What are the key properties of 3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione?

3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione has a molecular weight of 748.74 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 170978363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).