1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea

C28H30FN7O4 — CID 135230563

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135230563) has the molecular formula C28H30FN7O4 and a molecular weight of 547.59 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135230563
• Molecular Formula: C28H30FN7O4
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.23
• IUPAC Name: 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C28H30FN7O4/c1-18-25(20-9-10-24(39-3)31-16-20)34-36(21-7-5-4-6-8-21)27(18)33-28(37)32-22-17-35(13-14-38-2)40-26(22)19-11-12-30-23(29)15-19/h4-12,15-16,22,26H,13-14,17H2,1-3H3,(H2,32,33,37)/t22-,26+/m1/s1
• InChIKey: JHFQQTDHLDNSHY-GJZUVCINSA-N
• XLogP: 3.91
• TPSA: 115.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
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,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135230563) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(OC)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.

What is the InChIKey of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?

The InChIKey is JHFQQTDHLDNSHY-GJZUVCINSA-N. The full InChI is InChI=1S/C28H30FN7O4/c1-18-25(20-9-10-24(39-3)31-16-20)34-36(21-7-5-4-6-8-21)27(18)33-28(37)32-22-17-35(13-14-38-2)40-26(22)19-11-12-30-23(29)15-19/h4-12,15-16,22,26H,13-14,17H2,1-3H3,(H2,32,33,37)/t22-,26+/m1/s1.

What are the key properties of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea?

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 547.59 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(6-methoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).