3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid

C30H29F2N5O5 — CID 135226237

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

3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid (PubChem CID 135226237) has the molecular formula C30H29F2N5O5 and a molecular weight of 577.59 g/mol. Its IUPAC name is 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
• PubChem CID: 135226237
• Molecular Formula: C30H29F2N5O5
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.21
• IUPAC Name: 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cccc(C(=O)O)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C30H29F2N5O5/c1-18-26(19-7-6-8-21(15-19)29(38)39)35-37(22-9-4-3-5-10-22)28(18)34-30(40)33-25-17-36(13-14-41-2)42-27(25)20-11-12-23(31)24(32)16-20/h3-12,15-16,25,27H,13-14,17H2,1-2H3,(H,38,39)(H2,33,34,40)/t25-,27+/m1/s1
• InChIKey: HKYLJMYLFNJIML-VPUSJEBWSA-N
• XLogP: 4.95
• TPSA: 117.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid (CID 135226237) is 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cccc(C(=O)O)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.

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

The InChIKey is HKYLJMYLFNJIML-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H29F2N5O5/c1-18-26(19-7-6-8-21(15-19)29(38)39)35-37(22-9-4-3-5-10-22)28(18)34-30(40)33-25-17-36(13-14-41-2)42-27(25)20-11-12-23(31)24(32)16-20/h3-12,15-16,25,27H,13-14,17H2,1-2H3,(H,38,39)(H2,33,34,40)/t25-,27+/m1/s1.

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

3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid has a molecular weight of 577.59 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid is sourced from PubChem (CID 135226237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).