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

C₃₁H₃₆FN₇O₅ — CID 135230334

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(2-hydroxypropan-2-yl)-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-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135230334) has the molecular formula C₃₁H₃₆FN₇O₅ and a molecular weight of 605.67 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(2-hydroxypropan-2-yl)-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-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135230334
• Molecular Formula: C₃₁H₃₆FN₇O₅
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.28
• IUPAC Name: 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(C(C)(C)O)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C31H36FN7O5/c1-19-26(21-15-23(31(2,3)41)29(43-5)34-17-21)37-39(22-9-7-6-8-10-22)28(19)36-30(40)35-24-18-38(13-14-42-4)44-27(24)20-11-12-33-25(32)16-20/h6-12,15-17,24,27,41H,13-14,18H2,1-5H3,(H2,35,36,40)/t24-,27+/m1/s1
• InChIKey: WVPISAQDSVKGFV-SQHAQQRYSA-N
• XLogP: 4.14
• TPSA: 135.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[5-(2-hydroxypropan-2-yl)-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-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135230334) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[5-(2-hydroxypropan-2-yl)-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-[5-(2-hydroxypropan-2-yl)-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-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(OC)c(C(C)(C)O)c3)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-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea?

The InChIKey is WVPISAQDSVKGFV-SQHAQQRYSA-N. The full InChI is InChI=1S/C31H36FN7O5/c1-19-26(21-15-23(31(2,3)41)29(43-5)34-17-21)37-39(22-9-7-6-8-10-22)28(19)36-30(40)35-24-18-38(13-14-42-4)44-27(24)20-11-12-33-25(32)16-20/h6-12,15-17,24,27,41H,13-14,18H2,1-5H3,(H2,35,36,40)/t24-,27+/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-[5-(2-hydroxypropan-2-yl)-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-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 605.67 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-[5-(2-hydroxypropan-2-yl)-6-methoxy-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135230334 — identifiers, structure, computed properties (public domain)

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