5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine

C23H21BrFN7O4 — CID 166560228

About 5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine

5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine (PubChem CID 166560228) has the molecular formula C23H21BrFN7O4 and a molecular weight of 558.37 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine
• PubChem CID: 166560228
• Molecular Formula: C23H21BrFN7O4
• Molecular Weight: 558.37 g/mol
• Exact Mass: 557.08
• IUPAC Name: 5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine
• SMILES: C[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)nc1Cc1cnn(C2COC2)c1
• InChI: InChI=1S/C23H21BrFN7O4/c1-13(36-21-6-15(24)9-26-23(21)32(33)34)19-7-16(25)3-4-18(19)22-20(28-30(2)29-22)5-14-8-27-31(10-14)17-11-35-12-17/h3-4,6-10,13,17H,5,11-12H2,1-2H3/t13-/m1/s1
• InChIKey: PUCZRSJDHCFURA-CYBMUJFWSA-N
• XLogP: 4.19
• TPSA: 123.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.37
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine?

The IUPAC name of 5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine (CID 166560228) is 5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine.

What is the SMILES notation for 5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine?

The canonical SMILES for 5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine is C[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)nc1Cc1cnn(C2COC2)c1.

What is the InChIKey of 5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine?

The InChIKey is PUCZRSJDHCFURA-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21BrFN7O4/c1-13(36-21-6-15(24)9-26-23(21)32(33)34)19-7-16(25)3-4-18(19)22-20(28-30(2)29-22)5-14-8-27-31(10-14)17-11-35-12-17/h3-4,6-10,13,17H,5,11-12H2,1-2H3/t13-/m1/s1.

What are the key properties of 5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine?

5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine has a molecular weight of 558.37 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[(1R)-1-[5-fluoro-2-[2-methyl-5-[[1-(oxetan-3-yl)pyrazol-4-yl]methyl]triazol-4-yl]phenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 166560228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).