sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride

C33H35F2N2NaO6 — CID 173183707

About sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride

sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride (PubChem CID 173183707) has the molecular formula C33H35F2N2NaO6 and a molecular weight of 616.64 g/mol. Its IUPAC name is sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride.

Molecular Properties

• Compound Name: sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride
• PubChem CID: 173183707
• Molecular Formula: C33H35F2N2NaO6
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.24
• IUPAC Name: sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride
• SMILES: CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccc(O)cc1.[H-].[Na+]
• InChI: InChI=1S/C33H34F2N2O6.Na.H/c1-19(2)37-28(16-15-26(39)17-27(40)18-29(41)42)30(20-3-7-22(34)8-4-20)31(21-5-9-23(35)10-6-21)32(37)33(43)36-24-11-13-25(38)14-12-24;;/h3-14,19,26-27,38-40H,15-18H2,1-2H3,(H,36,43)(H,41,42);;/q;+1;-1/t26-,27-;;/m1../s1
• InChIKey: XYFUEXUTCKMMIP-AJUXDCMMSA-N
• XLogP: 3.27
• TPSA: 132.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride?

The IUPAC name of sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride (CID 173183707) is sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride.

What is the SMILES notation for sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride?

The canonical SMILES for sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride is CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccc(O)cc1.[H-].[Na+].

What is the InChIKey of sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride?

The InChIKey is XYFUEXUTCKMMIP-AJUXDCMMSA-N. The full InChI is InChI=1S/C33H34F2N2O6.Na.H/c1-19(2)37-28(16-15-26(39)17-27(40)18-29(41)42)30(20-3-7-22(34)8-4-20)31(21-5-9-23(35)10-6-21)32(37)33(43)36-24-11-13-25(38)14-12-24;;/h3-14,19,26-27,38-40H,15-18H2,1-2H3,(H,36,43)(H,41,42);;/q;+1;-1/t26-,27-;;/m1../s1.

What are the key properties of sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride?

sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride has a molecular weight of 616.64 g/mol, XLogP of 3.27, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-hydroxyphenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride is sourced from PubChem (CID 173183707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).