N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

C22H21FN10O2 — CID 171770125

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 171770125) has the molecular formula C22H21FN10O2 and a molecular weight of 476.48 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 171770125
• Molecular Formula: C22H21FN10O2
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.18
• IUPAC Name: N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(-c4nn[nH]n4)cc3[nH]2)n1
• InChI: InChI=1S/C22H21FN10O2/c23-14-2-1-7-25-17(14)11-26-22(34)18-12-35-20(29-18)6-9-24-8-5-19-27-15-4-3-13(10-16(15)28-19)21-30-32-33-31-21/h1-4,7,10,12,24H,5-6,8-9,11H2,(H,26,34)(H,27,28)(H,30,31,32,33)
• InChIKey: BPGFSPAVOKHDNG-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 163.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
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-[6-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (CID 171770125) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-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-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(-c4nn[nH]n4)cc3[nH]2)n1.

What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is BPGFSPAVOKHDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN10O2/c23-14-2-1-7-25-17(14)11-26-22(34)18-12-35-20(29-18)6-9-24-8-5-19-27-15-4-3-13(10-16(15)28-19)21-30-32-33-31-21/h1-4,7,10,12,24H,5-6,8-9,11H2,(H,26,34)(H,27,28)(H,30,31,32,33).

What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 476.48 g/mol, XLogP of 1.57, 10 rotatable bonds, 4 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-[6-(2H-tetrazol-5-yl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 171770125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).