5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile

C42H29Br2F3N12O6S2 — CID 164974896

About 5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile

5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile (PubChem CID 164974896) has the molecular formula C42H29Br2F3N12O6S2 and a molecular weight of 1078.71 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile
• PubChem CID: 164974896
• Molecular Formula: C42H29Br2F3N12O6S2
• Molecular Weight: 1078.71 g/mol
• Exact Mass: 1076.01
• IUPAC Name: 5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile
• SMILES: CC(O)c1cc(F)ccc1-c1ncsc1Cn1cnc(C#N)c1.CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1ncsc1Cn1cnc(C#N)c1.O=[N+]([O-])c1ncc(Br)cc1F
• InChI: InChI=1S/C21H14BrFN6O3S.C16H13FN4OS.C5H2BrFN2O2/c1-12(32-18-4-13(22)7-25-21(18)29(30)31)17-5-14(23)2-3-16(17)20-19(33-11-27-20)9-28-8-15(6-24)26-10-28;1-10(22)14-4-11(17)2-3-13(14)16-15(23-9-20-16)7-21-6-12(5-18)19-8-21;6-3-1-4(7)5(8-2-3)9(10)11/h2-5,7-8,10-12H,9H2,1H3;2-4,6,8-10,22H,7H2,1H3;1-2H
• InChIKey: DQGXTTRCZQJFBT-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 250.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.71
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile?

The IUPAC name of 5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile (CID 164974896) is 5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile.

What is the SMILES notation for 5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile?

The canonical SMILES for 5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile is CC(O)c1cc(F)ccc1-c1ncsc1Cn1cnc(C#N)c1.CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1ncsc1Cn1cnc(C#N)c1.O=[N+]([O-])c1ncc(Br)cc1F.

What is the InChIKey of 5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile?

The InChIKey is DQGXTTRCZQJFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN6O3S.C16H13FN4OS.C5H2BrFN2O2/c1-12(32-18-4-13(22)7-25-21(18)29(30)31)17-5-14(23)2-3-16(17)20-19(33-11-27-20)9-28-8-15(6-24)26-10-28;1-10(22)14-4-11(17)2-3-13(14)16-15(23-9-20-16)7-21-6-12(5-18)19-8-21;6-3-1-4(7)5(8-2-3)9(10)11/h2-5,7-8,10-12H,9H2,1H3;2-4,6,8-10,22H,7H2,1H3;1-2H.

What are the key properties of 5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile?

5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile has a molecular weight of 1078.71 g/mol, XLogP of 10.28, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-fluoro-2-nitropyridine;1-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile;1-[[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-1,3-thiazol-5-yl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 164974896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).