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

C29H29F2N5O4 — CID 157377295

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

1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 157377295) has the molecular formula C29H29F2N5O4 and a molecular weight of 549.58 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
• PubChem CID: 157377295
• Molecular Formula: C29H29F2N5O4
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.22
• IUPAC Name: 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
• SMILES: COCCN1C[C@@H](CC(=O)Cc2c(C)c(Oc3ccnc(F)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C29H29F2N5O4/c1-19-25(36(22-6-4-3-5-7-22)34-29(19)39-24-9-11-33-27(31)17-24)16-23(37)14-21-18-35(12-13-38-2)40-28(21)20-8-10-32-26(30)15-20/h3-11,15,17,21,28H,12-14,16,18H2,1-2H3/t21-,28+/m1/s1
• InChIKey: BKLUCMJERMWJNE-PIKZIKFNSA-N
• XLogP: 4.79
• TPSA: 91.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	4.79
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-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?

The IUPAC name of 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (CID 157377295) is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one.

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

The canonical SMILES for 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(Oc3ccnc(F)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.

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

The InChIKey is BKLUCMJERMWJNE-PIKZIKFNSA-N. The full InChI is InChI=1S/C29H29F2N5O4/c1-19-25(36(22-6-4-3-5-7-22)34-29(19)39-24-9-11-33-27(31)17-24)16-23(37)14-21-18-35(12-13-38-2)40-28(21)20-8-10-32-26(30)15-20/h3-11,15,17,21,28H,12-14,16,18H2,1-2H3/t21-,28+/m1/s1.

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

1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 549.58 g/mol, XLogP of 4.79, 11 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-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[(2-fluoro-4-pyridinyl)oxy]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 157377295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).