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

C27H34F2N6O4 — CID 135226440

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

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226440) has the molecular formula C27H34F2N6O4 and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
• PubChem CID: 135226440
• Molecular Formula: C27H34F2N6O4
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.26
• IUPAC Name: 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN(C)C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C27H34F2N6O4/c1-18-25(35(20-8-6-5-7-9-20)32-26(18)38-15-12-33(2)3)31-27(36)30-23-17-34(13-14-37-4)39-24(23)19-10-11-21(28)22(29)16-19/h5-11,16,23-24H,12-15,17H2,1-4H3,(H2,30,31,36)/t23-,24+/m1/s1
• InChIKey: XWHOEKCPKDITMX-RPWUZVMVSA-N
• XLogP: 3.52
• TPSA: 93.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	3.52
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-[3-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226440) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCCN(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-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?

The InChIKey is XWHOEKCPKDITMX-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H34F2N6O4/c1-18-25(35(20-8-6-5-7-9-20)32-26(18)38-15-12-33(2)3)31-27(36)30-23-17-34(13-14-37-4)39-24(23)19-10-11-21(28)22(29)16-19/h5-11,16,23-24H,12-15,17H2,1-4H3,(H2,30,31,36)/t23-,24+/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-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]urea?

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 544.60 g/mol, XLogP of 3.52, 11 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-[2-(dimethylamino)ethoxy]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).