7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

C29H34F3N3O6 — CID 142777635

About 7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid

7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 142777635) has the molecular formula C29H34F3N3O6 and a molecular weight of 577.60 g/mol. Its IUPAC name is 7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: 7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 142777635
• Molecular Formula: C29H34F3N3O6
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.24
• IUPAC Name: 7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
• SMILES: COc1ccc(F)c(F)c1CCNC(=O)c1nn(-c2ccc(F)cc2)c(CCC(O)CC(O)CC(=O)O)c1C(C)C
• InChI: InChI=1S/C29H34F3N3O6/c1-16(2)26-23(10-8-19(36)14-20(37)15-25(38)39)35(18-6-4-17(30)5-7-18)34-28(26)29(40)33-13-12-21-24(41-3)11-9-22(31)27(21)32/h4-7,9,11,16,19-20,36-37H,8,10,12-15H2,1-3H3,(H,33,40)(H,38,39)
• InChIKey: STLHVKXUZNVHOQ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 133.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of 7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid (CID 142777635) is 7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for 7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for 7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is COc1ccc(F)c(F)c1CCNC(=O)c1nn(-c2ccc(F)cc2)c(CCC(O)CC(O)CC(=O)O)c1C(C)C.

What is the InChIKey of 7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is STLHVKXUZNVHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O6/c1-16(2)26-23(10-8-19(36)14-20(37)15-25(38)39)35(18-6-4-17(30)5-7-18)34-28(26)29(40)33-13-12-21-24(41-3)11-9-22(31)27(21)32/h4-7,9,11,16,19-20,36-37H,8,10,12-15H2,1-3H3,(H,33,40)(H,38,39).

What are the key properties of 7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid?

7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 577.60 g/mol, XLogP of 3.91, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[2-(2,3-difluoro-6-methoxyphenyl)ethylcarbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 142777635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).