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

C42H42FN7O4 — CID 157118312

About 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-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-a]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione (PubChem CID 157118312) has the molecular formula C42H42FN7O4 and a molecular weight of 727.84 g/mol. Its IUPAC name is 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-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-a]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione
• PubChem CID: 157118312
• Molecular Formula: C42H42FN7O4
• Molecular Weight: 727.84 g/mol
• Exact Mass: 727.33
• IUPAC Name: 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-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)cn67)n5)CC4)c3)OC2=O)C(=O)C1
• InChI: InChI=1S/C42H42FN7O4/c43-31-8-2-6-29(22-31)35-10-4-16-48(35)32-12-15-40-44-24-37(49(40)26-32)34-9-3-11-41(45-34)47-19-17-46(18-20-47)25-28-5-1-7-30(21-28)39-27-50(42(53)54-39)36-14-13-33(51)23-38(36)52/h1-3,5-9,11-12,15,21-22,24,26,35-36,39H,4,10,13-14,16-20,23,25,27H2/t35-,36?,39-/m1/s1
• InChIKey: AHQVKEKNBHKXGC-BAMIDPEZSA-N
• XLogP: 6.38
• TPSA: 103.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.84
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-a]pyridin-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-a]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione (CID 157118312) is 4-[(5S)-5-[3-[[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridin-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-a]pyridin-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-a]pyridin-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)cn67)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-a]pyridin-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]phenyl]-2-oxo-1,3-oxazolidin-3-yl]cyclohexane-1,3-dione?

The InChIKey is AHQVKEKNBHKXGC-BAMIDPEZSA-N. The full InChI is InChI=1S/C42H42FN7O4/c43-31-8-2-6-29(22-31)35-10-4-16-48(35)32-12-15-40-44-24-37(49(40)26-32)34-9-3-11-41(45-34)47-19-17-46(18-20-47)25-28-5-1-7-30(21-28)39-27-50(42(53)54-39)36-14-13-33(51)23-38(36)52/h1-3,5-9,11-12,15,21-22,24,26,35-36,39H,4,10,13-14,16-20,23,25,27H2/t35-,36?,39-/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-a]pyridin-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-a]pyridin-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 727.84 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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-a]pyridin-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 157118312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).