methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

C25H28F2N6O6 — CID 158360234

About methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (PubChem CID 158360234) has the molecular formula C25H28F2N6O6 and a molecular weight of 546.53 g/mol. Its IUPAC name is methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• PubChem CID: 158360234
• Molecular Formula: C25H28F2N6O6
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.20
• IUPAC Name: methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)[C@H](C)NC(=O)c4cnccn4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C25H28F2N6O6/c1-15(30-23(35)20-13-28-5-6-29-20)24(36)32-9-7-31(8-10-32)22-18(26)11-16(12-19(22)27)33-14-17(39-25(33)37)3-4-21(34)38-2/h5-6,11-13,15,17H,3-4,7-10,14H2,1-2H3,(H,30,35)/t15-,17-/m0/s1
• InChIKey: GTJKVYCBWXNOLC-RDJZCZTQSA-N
• XLogP: 1.50
• TPSA: 134.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The IUPAC name of methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (CID 158360234) is methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

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

The canonical SMILES for methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is COC(=O)CC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)[C@H](C)NC(=O)c4cnccn4)CC3)c(F)c2)C(=O)O1.

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

The InChIKey is GTJKVYCBWXNOLC-RDJZCZTQSA-N. The full InChI is InChI=1S/C25H28F2N6O6/c1-15(30-23(35)20-13-28-5-6-29-20)24(36)32-9-7-31(8-10-32)22-18(26)11-16(12-19(22)27)33-14-17(39-25(33)37)3-4-21(34)38-2/h5-6,11-13,15,17H,3-4,7-10,14H2,1-2H3,(H,30,35)/t15-,17-/m0/s1.

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

methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate has a molecular weight of 546.53 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is sourced from PubChem (CID 158360234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).