6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid

C23H28F2N2O6 — CID 176852524

About 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid

6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid (PubChem CID 176852524) has the molecular formula C23H28F2N2O6 and a molecular weight of 466.48 g/mol. Its IUPAC name is 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid.

Molecular Properties

• Compound Name: 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid
• PubChem CID: 176852524
• Molecular Formula: C23H28F2N2O6
• Molecular Weight: 466.48 g/mol
• Exact Mass: 466.19
• IUPAC Name: 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid
• SMILES: COC(=O)[C@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)O)c1
• InChI: InChI=1S/C23H28F2N2O6/c1-15(20(29)32-4)12-17-6-5-7-18(13-17)22(3,21(30)31)9-10-23(24,25)14-33-19-8-11-27(26-19)16(2)28/h5-8,11,13,15H,9-10,12,14H2,1-4H3,(H,30,31)/t15-,22?/m1/s1
• InChIKey: YBJOTCSVSOXXTK-JGHKVMFLSA-N
• XLogP: 3.73
• TPSA: 107.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.48
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid?

The IUPAC name of 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid (CID 176852524) is 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid.

What is the SMILES notation for 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid?

The canonical SMILES for 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid is COC(=O)[C@H](C)Cc1cccc(C(C)(CCC(F)(F)COc2ccn(C(C)=O)n2)C(=O)O)c1.

What is the InChIKey of 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid?

The InChIKey is YBJOTCSVSOXXTK-JGHKVMFLSA-N. The full InChI is InChI=1S/C23H28F2N2O6/c1-15(20(29)32-4)12-17-6-5-7-18(13-17)22(3,21(30)31)9-10-23(24,25)14-33-19-8-11-27(26-19)16(2)28/h5-8,11,13,15H,9-10,12,14H2,1-4H3,(H,30,31)/t15-,22?/m1/s1.

What are the key properties of 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid?

6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid has a molecular weight of 466.48 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-acetylpyrazol-3-yl)oxy-5,5-difluoro-2-[3-[(2R)-3-methoxy-2-methyl-3-oxopropyl]phenyl]-2-methylhexanoic acid is sourced from PubChem (CID 176852524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).