5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

C24H21Br2FN6O3 — CID 167387760

About 5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 167387760) has the molecular formula C24H21Br2FN6O3 and a molecular weight of 620.28 g/mol. Its IUPAC name is 5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• PubChem CID: 167387760
• Molecular Formula: C24H21Br2FN6O3
• Molecular Weight: 620.28 g/mol
• Exact Mass: 618.00
• IUPAC Name: 5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• SMILES: CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-n1cncc1Cc1cnn(C2CCC2)c1Br
• InChI: InChI=1S/C24H21Br2FN6O3/c1-14(36-22-8-16(25)11-29-24(22)33(34)35)20-9-17(27)5-6-21(20)31-13-28-12-19(31)7-15-10-30-32(23(15)26)18-3-2-4-18/h5-6,8-14,18H,2-4,7H2,1H3
• InChIKey: ZNGTYAUUUDJWBF-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 100.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.28
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The IUPAC name of 5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 167387760) is 5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

What is the SMILES notation for 5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The canonical SMILES for 5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-n1cncc1Cc1cnn(C2CCC2)c1Br.

What is the InChIKey of 5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The InChIKey is ZNGTYAUUUDJWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2FN6O3/c1-14(36-22-8-16(25)11-29-24(22)33(34)35)20-9-17(27)5-6-21(20)31-13-28-12-19(31)7-15-10-30-32(23(15)26)18-3-2-4-18/h5-6,8-14,18H,2-4,7H2,1H3.

What are the key properties of 5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 620.28 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[1-[2-[5-[(5-bromo-1-cyclobutylpyrazol-4-yl)methyl]imidazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 167387760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).