3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid

C26H26ClF2N3O8 — CID 71074005

About 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid

3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 71074005) has the molecular formula C26H26ClF2N3O8 and a molecular weight of 581.96 g/mol. Its IUPAC name is 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
• PubChem CID: 71074005
• Molecular Formula: C26H26ClF2N3O8
• Molecular Weight: 581.96 g/mol
• Exact Mass: 581.14
• IUPAC Name: 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
• SMILES: COCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(C(=O)O)n(Cc2ccc(OC)c(F)c2F)n1
• InChI: InChI=1S/C26H26ClF2N3O8/c1-38-9-10-40-26(37)23(33)17(11-14-5-3-4-6-16(14)27)30-24(34)18-12-19(25(35)36)32(31-18)13-15-7-8-20(39-2)22(29)21(15)28/h3-8,12,17,23,33H,9-11,13H2,1-2H3,(H,30,34)(H,35,36)/t17-,23-/m1/s1
• InChIKey: YELDRVOZPYYZAC-UZUQRXQVSA-N
• XLogP: 2.46
• TPSA: 149.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.96
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?

The IUPAC name of 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid (CID 71074005) is 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid.

What is the SMILES notation for 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?

The canonical SMILES for 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid is COCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(C(=O)O)n(Cc2ccc(OC)c(F)c2F)n1.

What is the InChIKey of 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?

The InChIKey is YELDRVOZPYYZAC-UZUQRXQVSA-N. The full InChI is InChI=1S/C26H26ClF2N3O8/c1-38-9-10-40-26(37)23(33)17(11-14-5-3-4-6-16(14)27)30-24(34)18-12-19(25(35)36)32(31-18)13-15-7-8-20(39-2)22(29)21(15)28/h3-8,12,17,23,33H,9-11,13H2,1-2H3,(H,30,34)(H,35,36)/t17-,23-/m1/s1.

What are the key properties of 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid?

3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 581.96 g/mol, XLogP of 2.46, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(2-methoxyethoxy)-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 71074005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).