4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione

C41H41FN8O4 — CID 157444328

About 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione

4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione (PubChem CID 157444328) has the molecular formula C41H41FN8O4 and a molecular weight of 728.83 g/mol. Its IUPAC name is 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione
• PubChem CID: 157444328
• Molecular Formula: C41H41FN8O4
• Molecular Weight: 728.83 g/mol
• Exact Mass: 728.32
• IUPAC Name: 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2C[C@H](c3cccc(CN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3)OC2=O)C(=O)C1
• InChI: InChI=1S/C41H41FN8O4/c42-30-8-2-6-28(22-30)33-10-4-16-48(33)40-15-14-38-43-24-35(50(38)45-40)32-9-3-11-39(44-32)47-19-17-46(18-20-47)25-27-5-1-7-29(21-27)37-26-49(41(53)54-37)34-13-12-31(51)23-36(34)52/h1-3,5-9,11,14-15,21-22,24,33-34,37H,4,10,12-13,16-20,23,25-26H2/t33-,34?,37-/m1/s1
• InChIKey: HFPUWJYCPMKXFG-NBRITLSQSA-N
• XLogP: 5.78
• TPSA: 116.48 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.83
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione (CID 157444328) is 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione is O=C1CCC(N2C[C@H](c3cccc(CN4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3)OC2=O)C(=O)C1.

What is the InChIKey of 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione?

The InChIKey is HFPUWJYCPMKXFG-NBRITLSQSA-N. The full InChI is InChI=1S/C41H41FN8O4/c42-30-8-2-6-28(22-30)33-10-4-16-48(33)40-15-14-38-43-24-35(50(38)45-40)32-9-3-11-39(44-32)47-19-17-46(18-20-47)25-27-5-1-7-29(21-27)37-26-49(41(53)54-37)34-13-12-31(51)23-36(34)52/h1-3,5-9,11,14-15,21-22,24,33-34,37H,4,10,12-13,16-20,23,25-26H2/t33-,34?,37-/m1/s1.

What are the key properties of 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione?

4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione has a molecular weight of 728.83 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 157444328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).