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

C29H28F2N6O5 — CID 135226293

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

4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid (PubChem CID 135226293) has the molecular formula C29H28F2N6O5 and a molecular weight of 578.58 g/mol. Its IUPAC name is 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid
• PubChem CID: 135226293
• Molecular Formula: C29H28F2N6O5
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.21
• IUPAC Name: 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)O)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
• InChI: InChI=1S/C29H28F2N6O5/c1-17-25(18-10-11-32-23(15-18)28(38)39)35-37(20-6-4-3-5-7-20)27(17)34-29(40)33-24-16-36(12-13-41-2)42-26(24)19-8-9-21(30)22(31)14-19/h3-11,14-15,24,26H,12-13,16H2,1-2H3,(H,38,39)(H2,33,34,40)/t24-,26+/m1/s1
• InChIKey: ORJAXCALXGQFJV-RSXGOPAZSA-N
• XLogP: 4.34
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid (CID 135226293) is 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)O)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.

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

The InChIKey is ORJAXCALXGQFJV-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H28F2N6O5/c1-17-25(18-10-11-32-23(15-18)28(38)39)35-37(20-6-4-3-5-7-20)27(17)34-29(40)33-24-16-36(12-13-41-2)42-26(24)19-8-9-21(30)22(31)14-19/h3-11,14-15,24,26H,12-13,16H2,1-2H3,(H,38,39)(H2,33,34,40)/t24-,26+/m1/s1.

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

4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid has a molecular weight of 578.58 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 135226293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).