(2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one

C23H22BrFN6O3 — CID 166833717

About (2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one

(2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one (PubChem CID 166833717) has the molecular formula C23H22BrFN6O3 and a molecular weight of 529.37 g/mol. Its IUPAC name is (2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one.

Molecular Properties

• Compound Name: (2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one
• PubChem CID: 166833717
• Molecular Formula: C23H22BrFN6O3
• Molecular Weight: 529.37 g/mol
• Exact Mass: 528.09
• IUPAC Name: (2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one
• SMILES: [H]/N=C(C(=N/NC)\C(=O)c1ccn(CC)c1)/c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N=O
• InChI: InChI=1S/C23H22BrFN6O3/c1-4-31-8-7-14(12-31)22(32)21(29-27-3)20(26)17-6-5-16(25)10-18(17)13(2)34-19-9-15(24)11-28-23(19)30-33/h5-13,26-27H,4H2,1-3H3/b26-20-,29-21+/t13-/m1/s1
• InChIKey: UPCVUXGPBNNVCS-WYFCJWIGSA-N
• XLogP: 5.17
• TPSA: 121.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.37
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one?

The IUPAC name of (2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one (CID 166833717) is (2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one.

What is the SMILES notation for (2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one?

The canonical SMILES for (2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one is [H]/N=C(C(=N/NC)\C(=O)c1ccn(CC)c1)/c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N=O.

What is the InChIKey of (2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one?

The InChIKey is UPCVUXGPBNNVCS-WYFCJWIGSA-N. The full InChI is InChI=1S/C23H22BrFN6O3/c1-4-31-8-7-14(12-31)22(32)21(29-27-3)20(26)17-6-5-16(25)10-18(17)13(2)34-19-9-15(24)11-28-23(19)30-33/h5-13,26-27H,4H2,1-3H3/b26-20-,29-21+/t13-/m1/s1.

What are the key properties of (2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one?

(2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one has a molecular weight of 529.37 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[2-[(1R)-1-[(5-bromo-2-nitroso-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-(1-ethylpyrrol-3-yl)-3-imino-2-(methylhydrazinylidene)propan-1-one is sourced from PubChem (CID 166833717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).