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

C31H35FN8O4 — CID 135230416

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

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(oxan-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea (PubChem CID 135230416) has the molecular formula C31H35FN8O4 and a molecular weight of 602.67 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-3-[2-(oxan-4-yl)pyrimidin-5-yl]-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-[4-methyl-3-[2-(oxan-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135230416
• Molecular Formula: C31H35FN8O4
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.28
• IUPAC Name: 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(oxan-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C4CCOCC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
• InChI: InChI=1S/C31H35FN8O4/c1-20-27(23-17-34-29(35-18-23)21-9-13-43-14-10-21)38-40(24-6-4-3-5-7-24)30(20)37-31(41)36-25-19-39(12-15-42-2)44-28(25)22-8-11-33-26(32)16-22/h3-8,11,16-18,21,25,28H,9-10,12-15,19H2,1-2H3,(H2,36,37,41)/t25-,28+/m1/s1
• InChIKey: MOJYVRFOOFWFOD-NAKRPHOHSA-N
• XLogP: 4.19
• TPSA: 128.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
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-[4-methyl-3-[2-(oxan-4-yl)pyrimidin-5-yl]-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-[4-methyl-3-[2-(oxan-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea (CID 135230416) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(oxan-4-yl)pyrimidin-5-yl]-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-[4-methyl-3-[2-(oxan-4-yl)pyrimidin-5-yl]-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-[4-methyl-3-[2-(oxan-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C4CCOCC4)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-[4-methyl-3-[2-(oxan-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?

The InChIKey is MOJYVRFOOFWFOD-NAKRPHOHSA-N. The full InChI is InChI=1S/C31H35FN8O4/c1-20-27(23-17-34-29(35-18-23)21-9-13-43-14-10-21)38-40(24-6-4-3-5-7-24)30(20)37-31(41)36-25-19-39(12-15-42-2)44-28(25)22-8-11-33-26(32)16-22/h3-8,11,16-18,21,25,28H,9-10,12-15,19H2,1-2H3,(H2,36,37,41)/t25-,28+/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-3-[2-(oxan-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea?

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[2-(oxan-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea has a molecular weight of 602.67 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 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-[4-methyl-3-[2-(oxan-4-yl)pyrimidin-5-yl]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).