1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one

C28H30F2N6O3 — CID 160622280

About 1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one

1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 160622280) has the molecular formula C28H30F2N6O3 and a molecular weight of 536.58 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
• PubChem CID: 160622280
• Molecular Formula: C28H30F2N6O3
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.23
• IUPAC Name: 1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
• SMILES: COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cc(F)nc(F)c2)O1
• InChI: InChI=1S/C28H30F2N6O3/c1-18-24(36(22-7-5-4-6-8-22)33-27(18)21-15-31-34(2)16-21)14-23(37)11-20-17-35(9-10-38-3)39-28(20)19-12-25(29)32-26(30)13-19/h4-8,12-13,15-16,20,28H,9-11,14,17H2,1-3H3/t20-,28+/m1/s1
• InChIKey: RGVXLRFJQLQBEF-NGOKVRLYSA-N
• XLogP: 4.01
• TPSA: 87.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?

The IUPAC name of 1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one (CID 160622280) is 1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one.

What is the SMILES notation for 1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?

The canonical SMILES for 1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cc(F)nc(F)c2)O1.

What is the InChIKey of 1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?

The InChIKey is RGVXLRFJQLQBEF-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H30F2N6O3/c1-18-24(36(22-7-5-4-6-8-22)33-27(18)21-15-31-34(2)16-21)14-23(37)11-20-17-35(9-10-38-3)39-28(20)19-12-25(29)32-26(30)13-19/h4-8,12-13,15-16,20,28H,9-11,14,17H2,1-3H3/t20-,28+/m1/s1.

What are the key properties of 1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?

1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 536.58 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 160622280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).