(3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C32H32F4N2O6S — CID 87848649

About (3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 87848649) has the molecular formula C32H32F4N2O6S and a molecular weight of 648.68 g/mol. Its IUPAC name is (3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 87848649
• Molecular Formula: C32H32F4N2O6S
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.19
• IUPAC Name: (3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(S(=O)(=O)N(F)c2ccc(F)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C32H32F4N2O6S/c1-19(2)30-32(45(43,44)38(36)25-13-11-24(35)12-14-25)29(20-3-7-22(33)8-4-20)31(21-5-9-23(34)10-6-21)37(30)16-15-26(39)17-27(40)18-28(41)42/h3-14,19,26-27,39-40H,15-18H2,1-2H3,(H,41,42)/t26-,27-/m1/s1
• InChIKey: ZHCBJVOJJSYQGF-KAYWLYCHSA-N
• XLogP: 6.42
• TPSA: 120.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of (3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 87848649) is (3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for (3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for (3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(S(=O)(=O)N(F)c2ccc(F)cc2)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is ZHCBJVOJJSYQGF-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H32F4N2O6S/c1-19(2)30-32(45(43,44)38(36)25-13-11-24(35)12-14-25)29(20-3-7-22(33)8-4-20)31(21-5-9-23(34)10-6-21)37(30)16-15-26(39)17-27(40)18-28(41)42/h3-14,19,26-27,39-40H,15-18H2,1-2H3,(H,41,42)/t26-,27-/m1/s1.

What are the key properties of (3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

(3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 648.68 g/mol, XLogP of 6.42, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[4-[fluoro-(4-fluorophenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 87848649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).