(E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

C28H28F2N6O4 — CID 146348584

About (E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

(E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (PubChem CID 146348584) has the molecular formula C28H28F2N6O4 and a molecular weight of 550.57 g/mol. Its IUPAC name is (E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

• Compound Name: (E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
• PubChem CID: 146348584
• Molecular Formula: C28H28F2N6O4
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.21
• IUPAC Name: (E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
• SMILES: CN(C)C(=O)/C=C/CCC(N)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)cccc3[nH]2)c1=O
• InChI: InChI=1S/C28H28F2N6O4/c1-35(2)25(37)11-4-3-7-19(31)27(38)33-21-9-6-14-36(28(21)39)16-24-32-20-8-5-10-23(26(20)34-24)40-22-13-12-17(29)15-18(22)30/h4-6,8-15,19H,3,7,16,31H2,1-2H3,(H,32,34)(H,33,38)/b11-4+
• InChIKey: VOTPXFYUMPREFR-NYYWCZLTSA-N
• XLogP: 3.53
• TPSA: 135.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?

The IUPAC name of (E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (CID 146348584) is (E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

What is the SMILES notation for (E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?

The canonical SMILES for (E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is CN(C)C(=O)/C=C/CCC(N)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)cccc3[nH]2)c1=O.

What is the InChIKey of (E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?

The InChIKey is VOTPXFYUMPREFR-NYYWCZLTSA-N. The full InChI is InChI=1S/C28H28F2N6O4/c1-35(2)25(37)11-4-3-7-19(31)27(38)33-21-9-6-14-36(28(21)39)16-24-32-20-8-5-10-23(26(20)34-24)40-22-13-12-17(29)15-18(22)30/h4-6,8-15,19H,3,7,16,31H2,1-2H3,(H,32,34)(H,33,38)/b11-4+.

What are the key properties of (E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?

(E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide has a molecular weight of 550.57 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-amino-N'-[1-[[4-(2,4-difluorophenoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 146348584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).