2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid

C31H29F2N3O6 — CID 66759305

About 2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid

2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid (PubChem CID 66759305) has the molecular formula C31H29F2N3O6 and a molecular weight of 577.58 g/mol. Its IUPAC name is 2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid
• PubChem CID: 66759305
• Molecular Formula: C31H29F2N3O6
• Molecular Weight: 577.58 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid
• SMILES: CCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2C(=O)O)c(F)c1F
• InChI: InChI=1S/C31H29F2N3O6/c1-2-8-20-16-25(29(38)34-24(28(37)31(41)42)15-18-9-4-3-5-10-18)35-36(20)17-19-13-14-22(27(33)26(19)32)21-11-6-7-12-23(21)30(39)40/h3-7,9-14,16,24,28,37H,2,8,15,17H2,1H3,(H,34,38)(H,39,40)(H,41,42)/t24-,28-/m1/s1
• InChIKey: ACAKTKOASGGZNT-UFHPHHKVSA-N
• XLogP: 4.31
• TPSA: 141.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid?

The IUPAC name of 2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid (CID 66759305) is 2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid?

The canonical SMILES for 2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid is CCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2C(=O)O)c(F)c1F.

What is the InChIKey of 2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid?

The InChIKey is ACAKTKOASGGZNT-UFHPHHKVSA-N. The full InChI is InChI=1S/C31H29F2N3O6/c1-2-8-20-16-25(29(38)34-24(28(37)31(41)42)15-18-9-4-3-5-10-18)35-36(20)17-19-13-14-22(27(33)26(19)32)21-11-6-7-12-23(21)30(39)40/h3-7,9-14,16,24,28,37H,2,8,15,17H2,1H3,(H,34,38)(H,39,40)(H,41,42)/t24-,28-/m1/s1.

What are the key properties of 2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid?

2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid has a molecular weight of 577.58 g/mol, XLogP of 4.31, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[[(1R,2R)-1-carboxy-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid is sourced from PubChem (CID 66759305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).