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

C31H33FN4O4 — CID 147982111

About 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 147982111) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
• PubChem CID: 147982111
• Molecular Formula: C31H33FN4O4
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.25
• IUPAC Name: 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
• SMILES: COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc(OC)cc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C31H33FN4O4/c1-21-28(36(25-7-5-4-6-8-25)34-30(21)22-9-11-27(39-3)12-10-22)19-26(37)17-24-20-35(15-16-38-2)40-31(24)23-13-14-33-29(32)18-23/h4-14,18,24,31H,15-17,19-20H2,1-3H3/t24-,31+/m1/s1
• InChIKey: ITKRDXXTLZDFCA-XJFCNFDWSA-N
• XLogP: 5.14
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (CID 147982111) is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc(OC)cc3)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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one?

The InChIKey is ITKRDXXTLZDFCA-XJFCNFDWSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-21-28(36(25-7-5-4-6-8-25)34-30(21)22-9-11-27(39-3)12-10-22)19-26(37)17-24-20-35(15-16-38-2)40-31(24)23-13-14-33-29(32)18-23/h4-14,18,24,31H,15-17,19-20H2,1-3H3/t24-,31+/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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 544.63 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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-(4-methoxyphenyl)-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 147982111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).