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

C32H34F2N4O5 — CID 11456111

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

(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 11456111) has the molecular formula C32H34F2N4O5 and a molecular weight of 592.64 g/mol. Its IUPAC name is (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 11456111
• Molecular Formula: C32H34F2N4O5
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.25
• IUPAC Name: (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
• SMILES: Cc1ccnc(NC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C(C)C)n1
• InChI: InChI=1S/C32H34F2N4O5/c1-18(2)38-26(13-12-24(39)16-25(40)17-27(41)42)28(20-4-8-22(33)9-5-20)29(21-6-10-23(34)11-7-21)30(38)31(43)37-32-35-15-14-19(3)36-32/h4-11,14-15,18,24-25,39-40H,12-13,16-17H2,1-3H3,(H,41,42)(H,35,36,37,43)/t24-,25-/m1/s1
• InChIKey: MGNMDVKWGRATFS-JWQCQUIFSA-N
• XLogP: 5.55
• TPSA: 137.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid (CID 11456111) is (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid.

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

The canonical SMILES for (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is Cc1ccnc(NC(=O)c2c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)n2C(C)C)n1.

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

The InChIKey is MGNMDVKWGRATFS-JWQCQUIFSA-N. The full InChI is InChI=1S/C32H34F2N4O5/c1-18(2)38-26(13-12-24(39)16-25(40)17-27(41)42)28(20-4-8-22(33)9-5-20)29(21-6-10-23(34)11-7-21)30(38)31(43)37-32-35-15-14-19(3)36-32/h4-11,14-15,18,24-25,39-40H,12-13,16-17H2,1-3H3,(H,41,42)(H,35,36,37,43)/t24-,25-/m1/s1.

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

(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 592.64 g/mol, XLogP of 5.55, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylpyrimidin-2-yl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 11456111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).