N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

C26H26FN7O3 — CID 171615241

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 171615241) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 171615241
• Molecular Formula: C26H26FN7O3
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3n2CCc2ncco2)n1
• InChI: InChI=1S/C26H26FN7O3/c27-18-4-3-10-29-20(18)16-31-26(35)21-17-37-25(33-21)8-12-28-11-7-23-32-19-5-1-2-6-22(19)34(23)14-9-24-30-13-15-36-24/h1-6,10,13,15,17,28H,7-9,11-12,14,16H2,(H,31,35)
• InChIKey: UIUYMUQSSSRTCN-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (CID 171615241) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3n2CCc2ncco2)n1.

What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is UIUYMUQSSSRTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3/c27-18-4-3-10-29-20(18)16-31-26(35)21-17-37-25(33-21)8-12-28-11-7-23-32-19-5-1-2-6-22(19)34(23)14-9-24-30-13-15-36-24/h1-6,10,13,15,17,28H,7-9,11-12,14,16H2,(H,31,35).

What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 503.54 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[1-[2-(1,3-oxazol-2-yl)ethyl]benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171615241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).