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

C32H34FN3O6 — CID 11170778

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

(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-propan-2-yl-3-pyridin-4-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11170778) has the molecular formula C32H34FN3O6 and a molecular weight of 575.64 g/mol. Its IUPAC name is (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-propan-2-yl-3-pyridin-4-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-propan-2-yl-3-pyridin-4-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 11170778
• Molecular Formula: C32H34FN3O6
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.24
• IUPAC Name: (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-propan-2-yl-3-pyridin-4-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccncc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C32H34FN3O6/c1-19(2)30-29(32(42)35-25-5-3-4-6-26(25)39)28(20-11-14-34-15-12-20)31(21-7-9-22(33)10-8-21)36(30)16-13-23(37)17-24(38)18-27(40)41/h3-12,14-15,19,23-24,37-39H,13,16-18H2,1-2H3,(H,35,42)(H,40,41)/t23-,24-/m1/s1
• InChIKey: GZYDVFFMMWODEE-DNQXCXABSA-N
• XLogP: 5.41
• TPSA: 144.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-propan-2-yl-3-pyridin-4-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid (CID 11170778) is (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-propan-2-yl-3-pyridin-4-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid.

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

The canonical SMILES for (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-propan-2-yl-3-pyridin-4-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccncc2)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-hydroxyphenyl)carbamoyl]-5-propan-2-yl-3-pyridin-4-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is GZYDVFFMMWODEE-DNQXCXABSA-N. The full InChI is InChI=1S/C32H34FN3O6/c1-19(2)30-29(32(42)35-25-5-3-4-6-26(25)39)28(20-11-14-34-15-12-20)31(21-7-9-22(33)10-8-21)36(30)16-13-23(37)17-24(38)18-27(40)41/h3-12,14-15,19,23-24,37-39H,13,16-18H2,1-2H3,(H,35,42)(H,40,41)/t23-,24-/m1/s1.

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

(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-propan-2-yl-3-pyridin-4-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 575.64 g/mol, XLogP of 5.41, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-propan-2-yl-3-pyridin-4-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11170778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).