1-[(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]piperidine-2,6-dione

C40H40FN9O4 — CID 177256967

About 1-[(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]piperidine-2,6-dione

1-[(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]piperidine-2,6-dione (PubChem CID 177256967) has the molecular formula C40H40FN9O4 and a molecular weight of 729.82 g/mol. Its IUPAC name is 1-[(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]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1-[(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]piperidine-2,6-dione
• PubChem CID: 177256967
• Molecular Formula: C40H40FN9O4
• Molecular Weight: 729.82 g/mol
• Exact Mass: 729.32
• IUPAC Name: 1-[(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]piperidine-2,6-dione
• SMILES: O=C1O[C@@H](c2cccc(CN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c2)CN1N1C(=O)CCCC1=O
• InChI: InChI=1S/C40H40FN9O4/c41-30-9-2-7-28(23-30)32-11-5-17-47(32)37-16-15-35-42-24-33(49(35)44-37)31-10-3-12-36(43-31)46-20-18-45(19-21-46)25-27-6-1-8-29(22-27)34-26-48(40(53)54-34)50-38(51)13-4-14-39(50)52/h1-3,6-10,12,15-16,22-24,32,34H,4-5,11,13-14,17-21,25-26H2/t32-,34-/m1/s1
• InChIKey: LNJJGOFWFBSAEN-ZFEZZJPFSA-N
• XLogP: 5.54
• TPSA: 119.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.82
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(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]piperidine-2,6-dione?

The IUPAC name of 1-[(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]piperidine-2,6-dione (CID 177256967) is 1-[(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]piperidine-2,6-dione.

What is the SMILES notation for 1-[(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]piperidine-2,6-dione?

The canonical SMILES for 1-[(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]piperidine-2,6-dione is O=C1O[C@@H](c2cccc(CN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c2)CN1N1C(=O)CCCC1=O.

What is the InChIKey of 1-[(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]piperidine-2,6-dione?

The InChIKey is LNJJGOFWFBSAEN-ZFEZZJPFSA-N. The full InChI is InChI=1S/C40H40FN9O4/c41-30-9-2-7-28(23-30)32-11-5-17-47(32)37-16-15-35-42-24-33(49(35)44-37)31-10-3-12-36(43-31)46-20-18-45(19-21-46)25-27-6-1-8-29(22-27)34-26-48(40(53)54-34)50-38(51)13-4-14-39(50)52/h1-3,6-10,12,15-16,22-24,32,34H,4-5,11,13-14,17-21,25-26H2/t32-,34-/m1/s1.

What are the key properties of 1-[(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]piperidine-2,6-dione?

1-[(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]piperidine-2,6-dione has a molecular weight of 729.82 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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]piperidine-2,6-dione is sourced from PubChem (CID 177256967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).