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

C24H20Br2FN5O3 — CID 166559820

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

5-bromo-3-[1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 166559820) has the molecular formula C24H20Br2FN5O3 and a molecular weight of 605.26 g/mol. Its IUPAC name is 5-bromo-3-[1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• PubChem CID: 166559820
• Molecular Formula: C24H20Br2FN5O3
• Molecular Weight: 605.26 g/mol
• Exact Mass: 602.99
• IUPAC Name: 5-bromo-3-[1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• SMILES: CCn1ncc(Cc2ncccc2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c1Br
• InChI: InChI=1S/C24H20Br2FN5O3/c1-3-31-23(26)15(12-30-31)9-21-19(5-4-8-28-21)18-7-6-17(27)11-20(18)14(2)35-22-10-16(25)13-29-24(22)32(33)34/h4-8,10-14H,3,9H2,1-2H3
• InChIKey: BTTPKAXBVKSYPR-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.26
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The IUPAC name of 5-bromo-3-[1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 166559820) is 5-bromo-3-[1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

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

The canonical SMILES for 5-bromo-3-[1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine is CCn1ncc(Cc2ncccc2-c2ccc(F)cc2C(C)Oc2cc(Br)cnc2[N+](=O)[O-])c1Br.

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

The InChIKey is BTTPKAXBVKSYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br2FN5O3/c1-3-31-23(26)15(12-30-31)9-21-19(5-4-8-28-21)18-7-6-17(27)11-20(18)14(2)35-22-10-16(25)13-29-24(22)32(33)34/h4-8,10-14H,3,9H2,1-2H3.

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

5-bromo-3-[1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 605.26 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[1-[2-[2-[(5-bromo-1-ethylpyrazol-4-yl)methyl]-3-pyridinyl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 166559820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).