1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]propan-2-one

C33H37FN6O3 — CID 146801481

About 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]propan-2-one

1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]propan-2-one (PubChem CID 146801481) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]propan-2-one
• PubChem CID: 146801481
• Molecular Formula: C33H37FN6O3
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.29
• IUPAC Name: 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]propan-2-one
• SMILES: COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc(N4CCCC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C33H37FN6O3/c1-23-29(20-28(41)18-26-22-39(16-17-42-2)43-33(26)24-12-13-35-30(34)19-24)40(27-8-4-3-5-9-27)37-32(23)25-10-11-31(36-21-25)38-14-6-7-15-38/h3-5,8-13,19,21,26,33H,6-7,14-18,20,22H2,1-2H3/t26-,33+/m1/s1
• InChIKey: RXZLNRJDGXJBEE-NYFMKLKXSA-N
• XLogP: 5.13
• TPSA: 85.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	5.13
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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]propan-2-one (CID 146801481) is 1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3ccc(N4CCCC4)nc3)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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]propan-2-one?

The InChIKey is RXZLNRJDGXJBEE-NYFMKLKXSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-23-29(20-28(41)18-26-22-39(16-17-42-2)43-33(26)24-12-13-35-30(34)19-24)40(27-8-4-3-5-9-27)37-32(23)25-10-11-31(36-21-25)38-14-6-7-15-38/h3-5,8-13,19,21,26,33H,6-7,14-18,20,22H2,1-2H3/t26-,33+/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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]propan-2-one?

1-[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]propan-2-one has a molecular weight of 584.70 g/mol, XLogP of 5.13, 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-[4-methyl-1-phenyl-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazol-5-yl]propan-2-one is sourced from PubChem (CID 146801481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).