3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid

C27H26F4N2O5 — CID 129288810

About 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 129288810) has the molecular formula C27H26F4N2O5 and a molecular weight of 534.51 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 129288810
• Molecular Formula: C27H26F4N2O5
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.18
• IUPAC Name: 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(-c2ncc(COc3cccc(C(CC(=O)O)C4CC4)c3)nc2OCCC(F)(F)F)c1
• InChI: InChI=1S/C27H26F4N2O5/c1-36-19-7-8-23(28)22(12-19)25-26(37-10-9-27(29,30)31)33-18(14-32-25)15-38-20-4-2-3-17(11-20)21(13-24(34)35)16-5-6-16/h2-4,7-8,11-12,14,16,21H,5-6,9-10,13,15H2,1H3,(H,34,35)
• InChIKey: YHJPXPBWNKUECL-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 129288810) is 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc(C(CC(=O)O)C4CC4)c3)nc2OCCC(F)(F)F)c1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The InChIKey is YHJPXPBWNKUECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O5/c1-36-19-7-8-23(28)22(12-19)25-26(37-10-9-27(29,30)31)33-18(14-32-25)15-38-20-4-2-3-17(11-20)21(13-24(34)35)16-5-6-16/h2-4,7-8,11-12,14,16,21H,5-6,9-10,13,15H2,1H3,(H,34,35).

What are the key properties of 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 534.51 g/mol, XLogP of 6.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 129288810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).