(3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

C27H28FN3O3 — CID 118653649

About (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 118653649) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 118653649
• Molecular Formula: C27H28FN3O3
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.21
• IUPAC Name: (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
• SMILES: CC(C)=Cc1nc(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)cnc1-c1cc(C)ncc1F
• InChI: InChI=1S/C27H28FN3O3/c1-16(2)9-25-27(23-10-17(3)29-14-24(23)28)30-13-20(31-25)15-34-21-6-4-5-19(11-21)22(12-26(32)33)18-7-8-18/h4-6,9-11,13-14,18,22H,7-8,12,15H2,1-3H3,(H,32,33)/t22-/m0/s1
• InChIKey: YHYRUCYMFCGTSI-QFIPXVFZSA-N
• XLogP: 5.96
• TPSA: 85.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	5.96
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-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 118653649) is (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is CC(C)=Cc1nc(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)cnc1-c1cc(C)ncc1F.

What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The InChIKey is YHYRUCYMFCGTSI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-16(2)9-25-27(23-10-17(3)29-14-24(23)28)30-13-20(31-25)15-34-21-6-4-5-19(11-21)22(12-26(32)33)18-7-8-18/h4-6,9-11,13-14,18,22H,7-8,12,15H2,1-3H3,(H,32,33)/t22-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

(3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 461.54 g/mol, XLogP of 5.96, 9 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-(5-fluoro-2-methyl-4-pyridinyl)-6-(2-methylprop-1-enyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118653649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).