1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea

C28H36F2N6O4 — CID 135226438

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226438) has the molecular formula C28H36F2N6O4 and a molecular weight of 558.63 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135226438
• Molecular Formula: C28H36F2N6O4
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.28
• IUPAC Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCCN(C)C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C28H36F2N6O4/c1-19-26(36(21-9-6-5-7-10-21)33-27(19)39-15-8-13-34(2)3)32-28(37)31-24-18-35(14-16-38-4)40-25(24)20-11-12-22(29)23(30)17-20/h5-7,9-12,17,24-25H,8,13-16,18H2,1-4H3,(H2,31,32,37)/t24-,25+/m1/s1
• InChIKey: LGBJPCCFUSCGLB-RPBOFIJWSA-N
• XLogP: 3.91
• TPSA: 93.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226438) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCCN(C)C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.

What is the InChIKey of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?

The InChIKey is LGBJPCCFUSCGLB-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H36F2N6O4/c1-19-26(36(21-9-6-5-7-10-21)33-27(19)39-15-8-13-34(2)3)32-28(37)31-24-18-35(14-16-38-4)40-25(24)20-11-12-22(29)23(30)17-20/h5-7,9-12,17,24-25H,8,13-16,18H2,1-4H3,(H2,31,32,37)/t24-,25+/m1/s1.

What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 558.63 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(dimethylamino)propoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).