(3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid

C33H35F2N3O5 — CID 11169291

About (3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid

(3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11169291) has the molecular formula C33H35F2N3O5 and a molecular weight of 591.66 g/mol. Its IUPAC name is (3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 11169291
• Molecular Formula: C33H35F2N3O5
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.25
• IUPAC Name: (3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid
• 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)NCc1ccccn1
• InChI: InChI=1S/C33H35F2N3O5/c1-20(2)38-28(15-14-26(39)17-27(40)18-29(41)42)30(21-6-10-23(34)11-7-21)31(22-8-12-24(35)13-9-22)32(38)33(43)37-19-25-5-3-4-16-36-25/h3-13,16,20,26-27,39-40H,14-15,17-19H2,1-2H3,(H,37,43)(H,41,42)/t26-,27-/m1/s1
• InChIKey: JTCYOJHCXJIWEC-KAYWLYCHSA-N
• XLogP: 5.53
• TPSA: 124.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid (CID 11169291) is (3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid.

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

The canonical SMILES for (3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid 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)NCc1ccccn1.

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

The InChIKey is JTCYOJHCXJIWEC-KAYWLYCHSA-N. The full InChI is InChI=1S/C33H35F2N3O5/c1-20(2)38-28(15-14-26(39)17-27(40)18-29(41)42)30(21-6-10-23(34)11-7-21)31(22-8-12-24(35)13-9-22)32(38)33(43)37-19-25-5-3-4-16-36-25/h3-13,16,20,26-27,39-40H,14-15,17-19H2,1-2H3,(H,37,43)(H,41,42)/t26-,27-/m1/s1.

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

(3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 591.66 g/mol, XLogP of 5.53, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-propan-2-yl-5-(pyridin-2-ylmethylcarbamoyl)pyrrol-2-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11169291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).