[1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate

C38H37F2N7O5 — CID 149365215

About [1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate

[1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate (PubChem CID 149365215) has the molecular formula C38H37F2N7O5 and a molecular weight of 709.75 g/mol. Its IUPAC name is [1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate.

Molecular Properties

• Compound Name: [1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate
• PubChem CID: 149365215
• Molecular Formula: C38H37F2N7O5
• Molecular Weight: 709.75 g/mol
• Exact Mass: 709.28
• IUPAC Name: [1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate
• SMILES: COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(N4CC(OC(=O)c5ccccc5)C4)nc3)nn2-c2ccccc2)[C@H](c2cc(F)nc(F)c2)O1
• InChI: InChI=1S/C38H37F2N7O5/c1-24-32(18-30(48)15-27-21-46(13-14-50-2)52-36(27)26-16-33(39)43-34(40)17-26)47(29-11-7-4-8-12-29)44-35(24)28-19-41-38(42-20-28)45-22-31(23-45)51-37(49)25-9-5-3-6-10-25/h3-12,16-17,19-20,27,31,36H,13-15,18,21-23H2,1-2H3/t27-,36+/m1/s1
• InChIKey: YISFVPQSKDCRHV-YHZWMNSLSA-N
• XLogP: 5.11
• TPSA: 124.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.75
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate?

The IUPAC name of [1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate (CID 149365215) is [1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate.

What is the SMILES notation for [1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate?

The canonical SMILES for [1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnc(N4CC(OC(=O)c5ccccc5)C4)nc3)nn2-c2ccccc2)[C@H](c2cc(F)nc(F)c2)O1.

What is the InChIKey of [1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate?

The InChIKey is YISFVPQSKDCRHV-YHZWMNSLSA-N. The full InChI is InChI=1S/C38H37F2N7O5/c1-24-32(18-30(48)15-27-21-46(13-14-50-2)52-36(27)26-16-33(39)43-34(40)17-26)47(29-11-7-4-8-12-29)44-35(24)28-19-41-38(42-20-28)45-22-31(23-45)51-37(49)25-9-5-3-6-10-25/h3-12,16-17,19-20,27,31,36H,13-15,18,21-23H2,1-2H3/t27-,36+/m1/s1.

What are the key properties of [1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate?

[1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate has a molecular weight of 709.75 g/mol, XLogP of 5.11, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[5-[3-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]azetidin-3-yl] benzoate is sourced from PubChem (CID 149365215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).