4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide

C42H30BrFN8O6 — CID 158199968

About 4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide

4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide (PubChem CID 158199968) has the molecular formula C42H30BrFN8O6 and a molecular weight of 840.66 g/mol. Its IUPAC name is 4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide
• PubChem CID: 158199968
• Molecular Formula: C42H30BrFN8O6
• Molecular Weight: 840.66 g/mol
• Exact Mass: 839.15
• IUPAC Name: 4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(Br)c([N+](=O)[O-])c4)cc3)cn2c1.Cc1ccc2nc(-c3ccc(NC(=O)c4ccc([18F])c([N+](=O)[O-])c4)cc3)cn2c1
• InChI: InChI=1S/C21H15BrN4O3.C21H15FN4O3/c2*1-13-2-9-20-24-18(12-25(20)11-13)14-3-6-16(7-4-14)23-21(27)15-5-8-17(22)19(10-15)26(28)29/h2*2-12H,1H3,(H,23,27)/i;22-1
• InChIKey: GAUSQGQDOAHWSO-AUSCLKNFSA-N
• XLogP: 9.84
• TPSA: 179.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.66
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
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 4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide?

The IUPAC name of 4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide (CID 158199968) is 4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide.

What is the SMILES notation for 4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide?

The canonical SMILES for 4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(Br)c([N+](=O)[O-])c4)cc3)cn2c1.Cc1ccc2nc(-c3ccc(NC(=O)c4ccc([18F])c([N+](=O)[O-])c4)cc3)cn2c1.

What is the InChIKey of 4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide?

The InChIKey is GAUSQGQDOAHWSO-AUSCLKNFSA-N. The full InChI is InChI=1S/C21H15BrN4O3.C21H15FN4O3/c2*1-13-2-9-20-24-18(12-25(20)11-13)14-3-6-16(7-4-14)23-21(27)15-5-8-17(22)19(10-15)26(28)29/h2*2-12H,1H3,(H,23,27)/i;22-1.

What are the key properties of 4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide?

4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide has a molecular weight of 840.66 g/mol, XLogP of 9.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitrobenzamide;4-(18F)fluoro-N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-nitro(18F)benzamide is sourced from PubChem (CID 158199968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).