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

C28H33F2N7O4 — CID 135226370

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135226370) has the molecular formula C28H33F2N7O4 and a molecular weight of 569.61 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-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-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135226370
• Molecular Formula: C28H33F2N7O4
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.26
• IUPAC Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(N3CCN(C)C(=O)C3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C28H33F2N7O4/c1-18-26(37(20-7-5-4-6-8-20)33-27(18)35-12-11-34(2)24(38)17-35)32-28(39)31-23-16-36(13-14-40-3)41-25(23)19-9-10-21(29)22(30)15-19/h4-10,15,23,25H,11-14,16-17H2,1-3H3,(H2,31,32,39)/t23-,25+/m1/s1
• InChIKey: HZBCSDYQUFGCLZ-NOZRDPDXSA-N
• XLogP: 2.86
• TPSA: 104.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-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-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-1-phenylpyrazol-5-yl]urea (CID 135226370) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-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-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-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-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(N3CCN(C)C(=O)C3)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-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is HZBCSDYQUFGCLZ-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H33F2N7O4/c1-18-26(37(20-7-5-4-6-8-20)33-27(18)35-12-11-34(2)24(38)17-35)32-28(39)31-23-16-36(13-14-40-3)41-25(23)19-9-10-21(29)22(30)15-19/h4-10,15,23,25H,11-14,16-17H2,1-3H3,(H2,31,32,39)/t23-,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-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-1-phenylpyrazol-5-yl]urea?

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 569.61 g/mol, XLogP of 2.86, 8 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-[4-methyl-3-(4-methyl-3-oxopiperazin-1-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).