methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

C25H28FN5O6 — CID 58459522

About methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (PubChem CID 58459522) has the molecular formula C25H28FN5O6 and a molecular weight of 513.53 g/mol. Its IUPAC name is methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• PubChem CID: 58459522
• Molecular Formula: C25H28FN5O6
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.20
• IUPAC Name: methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(c2ccc(N3CCN(C(=O)CNC(=O)c4cccnc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C25H28FN5O6/c1-36-23(33)7-5-19-16-31(25(35)37-19)18-4-6-21(20(26)13-18)29-9-11-30(12-10-29)22(32)15-28-24(34)17-3-2-8-27-14-17/h2-4,6,8,13-14,19H,5,7,9-12,15-16H2,1H3,(H,28,34)/t19-/m0/s1
• InChIKey: SFBPKLXPDOFRJM-IBGZPJMESA-N
• XLogP: 1.58
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The IUPAC name of methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (CID 58459522) is methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

What is the SMILES notation for methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The canonical SMILES for methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is COC(=O)CC[C@H]1CN(c2ccc(N3CCN(C(=O)CNC(=O)c4cccnc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The InChIKey is SFBPKLXPDOFRJM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28FN5O6/c1-36-23(33)7-5-19-16-31(25(35)37-19)18-4-6-21(20(26)13-18)29-9-11-30(12-10-29)22(32)15-28-24(34)17-3-2-8-27-14-17/h2-4,6,8,13-14,19H,5,7,9-12,15-16H2,1H3,(H,28,34)/t19-/m0/s1.

What are the key properties of methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate has a molecular weight of 513.53 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5S)-3-[3-fluoro-4-[4-[2-(pyridine-3-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is sourced from PubChem (CID 58459522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).