methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

C25H26ClF2N5O6 — CID 58459503

About methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (PubChem CID 58459503) has the molecular formula C25H26ClF2N5O6 and a molecular weight of 565.96 g/mol. Its IUPAC name is methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• PubChem CID: 58459503
• Molecular Formula: C25H26ClF2N5O6
• Molecular Weight: 565.96 g/mol
• Exact Mass: 565.15
• IUPAC Name: methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4ccc(Cl)nc4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C25H26ClF2N5O6/c1-38-22(35)5-3-17-14-33(25(37)39-17)16-10-18(27)23(19(28)11-16)32-8-6-31(7-9-32)21(34)13-30-24(36)15-2-4-20(26)29-12-15/h2,4,10-12,17H,3,5-9,13-14H2,1H3,(H,30,36)/t17-/m0/s1
• InChIKey: IHSFCPGWDMBCQX-KRWDZBQOSA-N
• XLogP: 2.37
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.96
LogP ≤ 5	2.37
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'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The IUPAC name of methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (CID 58459503) is methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

What is the SMILES notation for methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The canonical SMILES for methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is COC(=O)CC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4ccc(Cl)nc4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The InChIKey is IHSFCPGWDMBCQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26ClF2N5O6/c1-38-22(35)5-3-17-14-33(25(37)39-17)16-10-18(27)23(19(28)11-16)32-8-6-31(7-9-32)21(34)13-30-24(36)15-2-4-20(26)29-12-15/h2,4,10-12,17H,3,5-9,13-14H2,1H3,(H,30,36)/t17-/m0/s1.

What are the key properties of methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate has a molecular weight of 565.96 g/mol, XLogP of 2.37, 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-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is sourced from PubChem (CID 58459503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).