N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide

C28H32F4N6O2 — CID 144640811

About N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide

N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide (PubChem CID 144640811) has the molecular formula C28H32F4N6O2 and a molecular weight of 560.60 g/mol. Its IUPAC name is N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide
• PubChem CID: 144640811
• Molecular Formula: C28H32F4N6O2
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide
• SMILES: [H]/N=C/c1cc(-c2ccc(OCC(=O)Nc3ccc(CN(CCN)CCCC)c(C(F)(F)F)c3)c(F)c2)cnc1N
• InChI: InChI=1S/C28H32F4N6O2/c1-2-3-9-38(10-8-33)16-19-4-6-22(13-23(19)28(30,31)32)37-26(39)17-40-25-7-5-18(12-24(25)29)21-11-20(14-34)27(35)36-15-21/h4-7,11-15,34H,2-3,8-10,16-17,33H2,1H3,(H2,35,36)(H,37,39)/b34-14+
• InChIKey: MZZPRVNXIHCEHM-HBHSWBPBSA-N
• XLogP: 5.06
• TPSA: 130.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
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 N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide?

The IUPAC name of N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide (CID 144640811) is N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide.

What is the SMILES notation for N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide?

The canonical SMILES for N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide is [H]/N=C/c1cc(-c2ccc(OCC(=O)Nc3ccc(CN(CCN)CCCC)c(C(F)(F)F)c3)c(F)c2)cnc1N.

What is the InChIKey of N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide?

The InChIKey is MZZPRVNXIHCEHM-HBHSWBPBSA-N. The full InChI is InChI=1S/C28H32F4N6O2/c1-2-3-9-38(10-8-33)16-19-4-6-22(13-23(19)28(30,31)32)37-26(39)17-40-25-7-5-18(12-24(25)29)21-11-20(14-34)27(35)36-15-21/h4-7,11-15,34H,2-3,8-10,16-17,33H2,1H3,(H2,35,36)(H,37,39)/b34-14+.

What are the key properties of N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide?

N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide has a molecular weight of 560.60 g/mol, XLogP of 5.06, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-aminoethyl(butyl)amino]methyl]-3-(trifluoromethyl)phenyl]-2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluorophenoxy]acetamide is sourced from PubChem (CID 144640811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).