3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid

C28H30FN3O5 — CID 118645666

About 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 118645666) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 118645666
• Molecular Formula: C28H30FN3O5
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.22
• IUPAC Name: 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(-c2ncc(COc3cccc(C(CC(=O)O)C4CC4)c3)nc2N2CCOCC2)c1
• InChI: InChI=1S/C28H30FN3O5/c1-35-21-7-8-25(29)24(14-21)27-28(32-9-11-36-12-10-32)31-20(16-30-27)17-37-22-4-2-3-19(13-22)23(15-26(33)34)18-5-6-18/h2-4,7-8,13-14,16,18,23H,5-6,9-12,15,17H2,1H3,(H,33,34)
• InChIKey: IFVQUUXKGCQMQJ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 118645666) is 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc(C(CC(=O)O)C4CC4)c3)nc2N2CCOCC2)c1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid?

The InChIKey is IFVQUUXKGCQMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O5/c1-35-21-7-8-25(29)24(14-21)27-28(32-9-11-36-12-10-32)31-20(16-30-27)17-37-22-4-2-3-19(13-22)23(15-26(33)34)18-5-6-18/h2-4,7-8,13-14,16,18,23H,5-6,9-12,15,17H2,1H3,(H,33,34).

What are the key properties of 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid?

3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 507.56 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118645666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).