3-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione

C34H40BrFN6O4 — CID 170979071

About 3-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione

3-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione (PubChem CID 170979071) has the molecular formula C34H40BrFN6O4 and a molecular weight of 695.63 g/mol. Its IUPAC name is 3-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione
• PubChem CID: 170979071
• Molecular Formula: C34H40BrFN6O4
• Molecular Weight: 695.63 g/mol
• Exact Mass: 694.23
• IUPAC Name: 3-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione
• SMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CN3CCC(Oc4ccc(F)c(C5CCC(=O)NC5=O)c4)CC3)cc2)C1
• InChI: InChI=1S/C34H40BrFN6O4/c1-40-19-23(15-24(20-40)38-30-17-37-41(2)34(45)32(30)35)22-5-3-21(4-6-22)18-42-13-11-25(12-14-42)46-26-7-9-29(36)28(16-26)27-8-10-31(43)39-33(27)44/h3-7,9,16-17,23-25,27,38H,8,10-15,18-20H2,1-2H3,(H,39,43,44)/t23-,24+,27?/m0/s1
• InChIKey: DZMARMZJYFGLMF-RWIDKHAYSA-N
• XLogP: 4.15
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.63
LogP ≤ 5	4.15
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-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione (CID 170979071) is 3-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CN3CCC(Oc4ccc(F)c(C5CCC(=O)NC5=O)c4)CC3)cc2)C1.

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

The InChIKey is DZMARMZJYFGLMF-RWIDKHAYSA-N. The full InChI is InChI=1S/C34H40BrFN6O4/c1-40-19-23(15-24(20-40)38-30-17-37-41(2)34(45)32(30)35)22-5-3-21(4-6-22)18-42-13-11-25(12-14-42)46-26-7-9-29(36)28(16-26)27-8-10-31(43)39-33(27)44/h3-7,9,16-17,23-25,27,38H,8,10-15,18-20H2,1-2H3,(H,39,43,44)/t23-,24+,27?/m0/s1.

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

3-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione has a molecular weight of 695.63 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 170979071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).