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

C31H35FN6O5 — CID 147379789

About 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-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-(2-methoxyethoxy)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 147379789) has the molecular formula C31H35FN6O5 and a molecular weight of 590.66 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-(2-methoxyethoxy)pyrimidin-5-yl]-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-(2-methoxyethoxy)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
• PubChem CID: 147379789
• Molecular Formula: C31H35FN6O5
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.27
• IUPAC Name: 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one
• SMILES: COCCOc1ncc(-c2nn(-c3ccccc3)c(CC(=O)C[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cn1
• InChI: InChI=1S/C31H35FN6O5/c1-21-27(17-26(39)15-23-20-37(11-12-40-2)43-30(23)22-9-10-33-28(32)16-22)38(25-7-5-4-6-8-25)36-29(21)24-18-34-31(35-19-24)42-14-13-41-3/h4-10,16,18-19,23,30H,11-15,17,20H2,1-3H3/t23-,30+/m1/s1
• InChIKey: DKSZDLXPVLMDNM-DJUQAAIZSA-N
• XLogP: 3.95
• TPSA: 113.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethoxy)pyrimidin-5-yl]-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-(2-methoxyethoxy)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one (CID 147379789) is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(2-methoxyethoxy)pyrimidin-5-yl]-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-(2-methoxyethoxy)pyrimidin-5-yl]-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-(2-methoxyethoxy)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is COCCOc1ncc(-c2nn(-c3ccccc3)c(CC(=O)C[C@@H]3CN(CCOC)O[C@H]3c3ccnc(F)c3)c2C)cn1.

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

The InChIKey is DKSZDLXPVLMDNM-DJUQAAIZSA-N. The full InChI is InChI=1S/C31H35FN6O5/c1-21-27(17-26(39)15-23-20-37(11-12-40-2)43-30(23)22-9-10-33-28(32)16-22)38(25-7-5-4-6-8-25)36-29(21)24-18-34-31(35-19-24)42-14-13-41-3/h4-10,16,18-19,23,30H,11-15,17,20H2,1-3H3/t23-,30+/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-(2-methoxyethoxy)pyrimidin-5-yl]-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-(2-methoxyethoxy)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 590.66 g/mol, XLogP of 3.95, 14 rotatable bonds, 0 hydrogen bond donors, and 11 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-(2-methoxyethoxy)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 147379789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).