(3R,5R)-7-[2-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)sulfonyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

C31H39FN2O6S — CID 58914898

About (3R,5R)-7-[2-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)sulfonyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[2-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)sulfonyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 58914898) has the molecular formula C31H39FN2O6S and a molecular weight of 586.73 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)sulfonyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[2-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)sulfonyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 58914898
• Molecular Formula: C31H39FN2O6S
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.25
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)sulfonyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(S(=O)(=O)N2CCCC2C)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C31H39FN2O6S/c1-20(2)29-31(41(39,40)34-16-7-8-21(34)3)28(22-9-5-4-6-10-22)30(23-11-13-24(32)14-12-23)33(29)17-15-25(35)18-26(36)19-27(37)38/h4-6,9-14,20-21,25-26,35-36H,7-8,15-19H2,1-3H3,(H,37,38)/t21?,25-,26-/m1/s1
• InChIKey: QVIOZUJEBQLPIA-JNVGEPLTSA-N
• XLogP: 5.23
• TPSA: 120.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)sulfonyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 58914898) is (3R,5R)-7-[2-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)sulfonyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

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

The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)sulfonyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(S(=O)(=O)N2CCCC2C)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O.

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

The InChIKey is QVIOZUJEBQLPIA-JNVGEPLTSA-N. The full InChI is InChI=1S/C31H39FN2O6S/c1-20(2)29-31(41(39,40)34-16-7-8-21(34)3)28(22-9-5-4-6-10-22)30(23-11-13-24(32)14-12-23)33(29)17-15-25(35)18-26(36)19-27(37)38/h4-6,9-14,20-21,25-26,35-36H,7-8,15-19H2,1-3H3,(H,37,38)/t21?,25-,26-/m1/s1.

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

(3R,5R)-7-[2-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)sulfonyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 586.73 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[2-(4-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)sulfonyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 58914898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).