3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C₂₆H₂₀F₃N₅O — CID 155541147

About 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155541147) has the molecular formula C₂₆H₂₀F₃N₅O and a molecular weight of 475.47 g/mol. Its IUPAC name is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 155541147
• Molecular Formula: C₂₆H₂₀F₃N₅O
• Molecular Weight: 475.47 g/mol
• Exact Mass: 475.16
• IUPAC Name: 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
• InChI: InChI=1S/C26H20F3N5O/c1-16-6-7-19(25(35)33-23-5-3-4-22(12-23)26(27,28)29)10-17(16)8-9-18-11-20(13-31-24(18)30)21-14-32-34(2)15-21/h3-7,10-15H,1-2H3,(H2,30,31)(H,33,35)
• InChIKey: GVTLTEQOMHHSHA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155541147) is 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N.

What is the InChIKey of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is GVTLTEQOMHHSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O/c1-16-6-7-19(25(35)33-23-5-3-4-22(12-23)26(27,28)29)10-17(16)8-9-18-11-20(13-31-24(18)30)21-14-32-34(2)15-21/h3-7,10-15H,1-2H3,(H2,30,31)(H,33,35).

What are the key properties of 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 475.47 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155541147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155541147 — identifiers, structure, computed properties (public domain)

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