N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

C30H26FN7O3 — CID 166083842

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 166083842) has the molecular formula C30H26FN7O3 and a molecular weight of 551.58 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 166083842
• Molecular Formula: C30H26FN7O3
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.21
• IUPAC Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(-c4ccc(-c5ncco5)cc4)cc3[nH]2)n1
• InChI: InChI=1S/C30H26FN7O3/c31-22-2-1-11-33-25(22)17-35-29(39)26-18-41-28(38-26)10-13-32-12-9-27-36-23-8-7-21(16-24(23)37-27)19-3-5-20(6-4-19)30-34-14-15-40-30/h1-8,11,14-16,18,32H,9-10,12-13,17H2,(H,35,39)(H,36,37)
• InChIKey: SHNSMUKFPZSGQN-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 134.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (CID 166083842) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-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-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(-c4ccc(-c5ncco5)cc4)cc3[nH]2)n1.

What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is SHNSMUKFPZSGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O3/c31-22-2-1-11-33-25(22)17-35-29(39)26-18-41-28(38-26)10-13-32-12-9-27-36-23-8-7-21(16-24(23)37-27)19-3-5-20(6-4-19)30-34-14-15-40-30/h1-8,11,14-16,18,32H,9-10,12-13,17H2,(H,35,39)(H,36,37).

What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 551.58 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-[4-(1,3-oxazol-2-yl)phenyl]-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166083842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).