[6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium

C27H30F3N4O3+ — CID 145290753

About [6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium

[6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium (PubChem CID 145290753) has the molecular formula C27H30F3N4O3+ and a molecular weight of 515.56 g/mol. Its IUPAC name is [6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium.

Molecular Properties

• Compound Name: [6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium
• PubChem CID: 145290753
• Molecular Formula: C27H30F3N4O3+
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.23
• IUPAC Name: [6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium
• SMILES: [H]/N=C(/c1c(-c2ccc(N(C)CCOC)cc2)cc(C(=O)O)nc1[NH2+]c1cccc(C(F)(F)F)c1)C(C)C
• InChI: InChI=1S/C27H29F3N4O3/c1-16(2)24(31)23-21(17-8-10-20(11-9-17)34(3)12-13-37-4)15-22(26(35)36)33-25(23)32-19-7-5-6-18(14-19)27(28,29)30/h5-11,14-16,31H,12-13H2,1-4H3,(H,32,33)(H,35,36)/p+1/b31-24+
• InChIKey: ZVJPAPXALOLOOR-QFMPWRQOSA-O
• XLogP: 5.10
• TPSA: 103.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium?

The IUPAC name of [6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium (CID 145290753) is [6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium.

What is the SMILES notation for [6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium?

The canonical SMILES for [6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium is [H]/N=C(/c1c(-c2ccc(N(C)CCOC)cc2)cc(C(=O)O)nc1[NH2+]c1cccc(C(F)(F)F)c1)C(C)C.

What is the InChIKey of [6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium?

The InChIKey is ZVJPAPXALOLOOR-QFMPWRQOSA-O. The full InChI is InChI=1S/C27H29F3N4O3/c1-16(2)24(31)23-21(17-8-10-20(11-9-17)34(3)12-13-37-4)15-22(26(35)36)33-25(23)32-19-7-5-6-18(14-19)27(28,29)30/h5-11,14-16,31H,12-13H2,1-4H3,(H,32,33)(H,35,36)/p+1/b31-24+.

What are the key properties of [6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium?

[6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium has a molecular weight of 515.56 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-carboxy-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-3-(2-methylpropanimidoyl)-2-pyridinyl]-[3-(trifluoromethyl)phenyl]azanium is sourced from PubChem (CID 145290753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).