(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

C27H26F4N2O4 — CID 118645623

About (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 118645623) has the molecular formula C27H26F4N2O4 and a molecular weight of 518.51 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 118645623
• Molecular Formula: C27H26F4N2O4
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.18
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2C(C)C(F)(F)F)c1
• InChI: InChI=1S/C27H26F4N2O4/c1-15(27(29,30)31)25-26(22-11-19(36-2)8-9-23(22)28)32-13-18(33-25)14-37-20-5-3-4-17(10-20)21(12-24(34)35)16-6-7-16/h3-5,8-11,13,15-16,21H,6-7,12,14H2,1-2H3,(H,34,35)/t15?,21-/m0/s1
• InChIKey: CIDLDUBKOXLERT-FXMQYSIJSA-N
• XLogP: 6.50
• TPSA: 81.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 118645623) is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2C(C)C(F)(F)F)c1.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The InChIKey is CIDLDUBKOXLERT-FXMQYSIJSA-N. The full InChI is InChI=1S/C27H26F4N2O4/c1-15(27(29,30)31)25-26(22-11-19(36-2)8-9-23(22)28)32-13-18(33-25)14-37-20-5-3-4-17(10-20)21(12-24(34)35)16-6-7-16/h3-5,8-11,13,15-16,21H,6-7,12,14H2,1-2H3,(H,34,35)/t15?,21-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 518.51 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(1,1,1-trifluoropropan-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118645623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).