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

C29H36F2N6O4 — CID 147040092

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[5-(dimethylamino)-2-oxopentoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 147040092) has the molecular formula C29H36F2N6O4 and a molecular weight of 570.64 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[5-(dimethylamino)-2-oxopentoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[5-(dimethylamino)-2-oxopentoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 147040092
• Molecular Formula: C29H36F2N6O4
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.28
• IUPAC Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[5-(dimethylamino)-2-oxopentoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: CCN1C[C@@H](NC(=O)Nc2c(C)c(OCC(=O)CCCN(C)C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C29H36F2N6O4/c1-5-36-17-25(26(41-36)20-13-14-23(30)24(31)16-20)32-29(39)33-27-19(2)28(34-37(27)21-10-7-6-8-11-21)40-18-22(38)12-9-15-35(3)4/h6-8,10-11,13-14,16,25-26H,5,9,12,15,17-18H2,1-4H3,(H2,32,33,39)/t25-,26+/m1/s1
• InChIKey: AZGYIHZLHGVFKK-FTJBHMTQSA-N
• XLogP: 4.25
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	4.25
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-ethyl-1,2-oxazolidin-4-yl]-3-[3-[5-(dimethylamino)-2-oxopentoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[5-(dimethylamino)-2-oxopentoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 147040092) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[5-(dimethylamino)-2-oxopentoxy]-4-methyl-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[5-(dimethylamino)-2-oxopentoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is CCN1C[C@@H](NC(=O)Nc2c(C)c(OCC(=O)CCCN(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-ethyl-1,2-oxazolidin-4-yl]-3-[3-[5-(dimethylamino)-2-oxopentoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?

The InChIKey is AZGYIHZLHGVFKK-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H36F2N6O4/c1-5-36-17-25(26(41-36)20-13-14-23(30)24(31)16-20)32-29(39)33-27-19(2)28(34-37(27)21-10-7-6-8-11-21)40-18-22(38)12-9-15-35(3)4/h6-8,10-11,13-14,16,25-26H,5,9,12,15,17-18H2,1-4H3,(H2,32,33,39)/t25-,26+/m1/s1.

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]-3-[3-[5-(dimethylamino)-2-oxopentoxy]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 570.64 g/mol, XLogP of 4.25, 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-ethyl-1,2-oxazolidin-4-yl]-3-[3-[5-(dimethylamino)-2-oxopentoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 147040092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).