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

C30H33F2N9O4 — CID 135230781

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

1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135230781) has the molecular formula C30H33F2N9O4 and a molecular weight of 621.65 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135230781
• Molecular Formula: C30H33F2N9O4
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.26
• IUPAC Name: 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CCOCC4)nc3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
• InChI: InChI=1S/C30H33F2N9O4/c1-19-25(21-16-34-29(35-17-21)39-8-12-44-13-9-39)38-41(22-6-4-3-5-7-22)28(19)37-30(42)36-24-18-40(10-11-43-2)45-26(24)20-14-23(31)27(32)33-15-20/h3-7,14-17,24,26H,8-13,18H2,1-2H3,(H2,36,37,42)/t24-,26+/m1/s1
• InChIKey: XSBYWOJLRSVNOF-RSXGOPAZSA-N
• XLogP: 3.27
• TPSA: 131.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 135230781) is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CCOCC4)nc3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1.

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

The InChIKey is XSBYWOJLRSVNOF-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H33F2N9O4/c1-19-25(21-16-34-29(35-17-21)39-8-12-44-13-9-39)38-41(22-6-4-3-5-7-22)28(19)37-30(42)36-24-18-40(10-11-43-2)45-26(24)20-14-23(31)27(32)33-15-20/h3-7,14-17,24,26H,8-13,18H2,1-2H3,(H2,36,37,42)/t24-,26+/m1/s1.

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

1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 621.65 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-morpholin-4-ylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).