1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea

C28H30FN7O4 — CID 135230378

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea (PubChem CID 135230378) 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-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea
• PubChem CID: 135230378
• 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-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCc3ccccn3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C28H30FN7O4/c1-19-26(36(22-9-4-3-5-10-22)34-27(19)39-18-21-8-6-7-12-30-21)33-28(37)32-23-17-35(14-15-38-2)40-25(23)20-11-13-31-24(29)16-20/h3-13,16,23,25H,14-15,17-18H2,1-2H3,(H2,32,33,37)/t23-,25+/m1/s1
• InChIKey: WTQHJXGXBXRGIU-NOZRDPDXSA-N
• XLogP: 3.81
• TPSA: 115.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	3.81
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-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea?

The IUPAC name of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea (CID 135230378) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-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-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea?

The canonical SMILES for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCc3ccccn3)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-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea?

The InChIKey is WTQHJXGXBXRGIU-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H30FN7O4/c1-19-26(36(22-9-4-3-5-10-22)34-27(19)39-18-21-8-6-7-12-30-21)33-28(37)32-23-17-35(14-15-38-2)40-25(23)20-11-13-31-24(29)16-20/h3-13,16,23,25H,14-15,17-18H2,1-2H3,(H2,32,33,37)/t23-,25+/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-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea?

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea has a molecular weight of 547.59 g/mol, XLogP of 3.81, 10 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-[4-methyl-1-phenyl-3-(pyridin-2-ylmethoxy)pyrazol-5-yl]urea is sourced from PubChem (CID 135230378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).