3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid

C26H31F3N3O5+ — CID 178151327

About 3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid

3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid (PubChem CID 178151327) has the molecular formula C26H31F3N3O5+ and a molecular weight of 522.54 g/mol. Its IUPAC name is 3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid
• PubChem CID: 178151327
• Molecular Formula: C26H31F3N3O5+
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.22
• IUPAC Name: 3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid
• SMILES: CC1=[N+](C(=O)OC(C)(C)C)CCN(C[C@@H](Oc2cnc(C(=O)O)c(C)c2)c2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C26H30F3N3O5/c1-16-11-20(13-30-22(16)23(33)34)36-21(18-7-6-8-19(12-18)26(27,28)29)15-31-9-10-32(17(2)14-31)24(35)37-25(3,4)5/h6-8,11-13,21H,9-10,14-15H2,1-5H3/p+1/t21-/m1/s1
• InChIKey: YMWRXKKGFCXQCR-OAQYLSRUSA-O
• XLogP: 4.95
• TPSA: 91.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid?

The IUPAC name of 3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid (CID 178151327) is 3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid?

The canonical SMILES for 3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid is CC1=[N+](C(=O)OC(C)(C)C)CCN(C[C@@H](Oc2cnc(C(=O)O)c(C)c2)c2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of 3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid?

The InChIKey is YMWRXKKGFCXQCR-OAQYLSRUSA-O. The full InChI is InChI=1S/C26H30F3N3O5/c1-16-11-20(13-30-22(16)23(33)34)36-21(18-7-6-8-19(12-18)26(27,28)29)15-31-9-10-32(17(2)14-31)24(35)37-25(3,4)5/h6-8,11-13,21H,9-10,14-15H2,1-5H3/p+1/t21-/m1/s1.

What are the key properties of 3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid?

3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid has a molecular weight of 522.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[(1S)-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-pyrazin-1-ium-4-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 178151327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).