sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride

C33H32F3N2NaO5 — CID 161137952

About sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride

sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride (PubChem CID 161137952) has the molecular formula C33H32F3N2NaO5 and a molecular weight of 616.61 g/mol. Its IUPAC name is sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride.

Molecular Properties

• Compound Name: sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
• PubChem CID: 161137952
• Molecular Formula: C33H32F3N2NaO5
• Molecular Weight: 616.61 g/mol
• Exact Mass: 616.22
• IUPAC Name: sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
• SMILES: CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccc(F)cc1.[H-].[Na+]
• InChI: InChI=1S/C33H31F3N2O5.Na.H/c1-19(2)38-28(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(38)33(43)37-25-13-11-24(36)12-14-25;;/h3-16,19,26-27,39-40H,17-18H2,1-2H3,(H,37,43)(H,41,42);;/q;+1;-1/b16-15+;;/t26-,27-;;/m1../s1
• InChIKey: KOYZRTITXFEMLE-AGVMFZLTSA-N
• XLogP: 3.79
• TPSA: 111.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.61
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride?

The IUPAC name of sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride (CID 161137952) is sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride.

What is the SMILES notation for sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride?

The canonical SMILES for sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride is CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccc(F)cc1.[H-].[Na+].

What is the InChIKey of sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride?

The InChIKey is KOYZRTITXFEMLE-AGVMFZLTSA-N. The full InChI is InChI=1S/C33H31F3N2O5.Na.H/c1-19(2)38-28(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(38)33(43)37-25-13-11-24(36)12-14-25;;/h3-16,19,26-27,39-40H,17-18H2,1-2H3,(H,37,43)(H,41,42);;/q;+1;-1/b16-15+;;/t26-,27-;;/m1../s1.

What are the key properties of sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride?

sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride has a molecular weight of 616.61 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride is sourced from PubChem (CID 161137952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).