2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide

C26H28F3N7O — CID 144640695

About 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide

2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 144640695) has the molecular formula C26H28F3N7O and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 144640695
• Molecular Formula: C26H28F3N7O
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.23
• IUPAC Name: 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide
• SMILES: [H]/N=C/c1cc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cnc1N
• InChI: InChI=1S/C26H28F3N7O/c27-26(28,29)23-12-22(6-3-18(23)16-36-9-7-32-8-10-36)35-24(37)15-33-21-4-1-17(2-5-21)20-11-19(13-30)25(31)34-14-20/h1-6,11-14,30,32-33H,7-10,15-16H2,(H2,31,34)(H,35,37)/b30-13+
• InChIKey: MXLMAYLRMISQOI-VVEOGCPPSA-N
• XLogP: 3.80
• TPSA: 119.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide (CID 144640695) is 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide is [H]/N=C/c1cc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cnc1N.

What is the InChIKey of 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is MXLMAYLRMISQOI-VVEOGCPPSA-N. The full InChI is InChI=1S/C26H28F3N7O/c27-26(28,29)23-12-22(6-3-18(23)16-36-9-7-32-8-10-36)35-24(37)15-33-21-4-1-17(2-5-21)20-11-19(13-30)25(31)34-14-20/h1-6,11-14,30,32-33H,7-10,15-16H2,(H2,31,34)(H,35,37)/b30-13+.

What are the key properties of 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide?

2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 511.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)anilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 144640695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).