3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid

C29H24ClF2N3O6 — CID 67969634

About 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid

3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 67969634) has the molecular formula C29H24ClF2N3O6 and a molecular weight of 583.98 g/mol. Its IUPAC name is 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid
• PubChem CID: 67969634
• Molecular Formula: C29H24ClF2N3O6
• Molecular Weight: 583.98 g/mol
• Exact Mass: 583.13
• IUPAC Name: 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid
• SMILES: O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2c(F)ccc(Cl)c2F)n1
• InChI: InChI=1S/C29H24ClF2N3O6/c30-21-10-11-22(31)20(26(21)32)15-35-24(28(38)39)14-23(34-35)27(37)33-19(13-25(36)29(40)41)12-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,14,19,25,36H,12-13,15H2,(H,33,37)(H,38,39)(H,40,41)/t19-,25?/m1/s1
• InChIKey: LXXNNOZWYPHZSD-OEPVSBQMSA-N
• XLogP: 4.40
• TPSA: 141.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.98
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid?

The IUPAC name of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid (CID 67969634) is 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid.

What is the SMILES notation for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid?

The canonical SMILES for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid is O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc(C(=O)O)n(Cc2c(F)ccc(Cl)c2F)n1.

What is the InChIKey of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid?

The InChIKey is LXXNNOZWYPHZSD-OEPVSBQMSA-N. The full InChI is InChI=1S/C29H24ClF2N3O6/c30-21-10-11-22(31)20(26(21)32)15-35-24(28(38)39)14-23(34-35)27(37)33-19(13-25(36)29(40)41)12-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-11,14,19,25,36H,12-13,15H2,(H,33,37)(H,38,39)(H,40,41)/t19-,25?/m1/s1.

What are the key properties of 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid?

3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 583.98 g/mol, XLogP of 4.40, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[(3-chloro-2,6-difluorophenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67969634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).