(2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone

C31H26FN5O3 — CID 83290156

About (2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone

(2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 83290156) has the molecular formula C31H26FN5O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 83290156
• Molecular Formula: C31H26FN5O3
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.20
• IUPAC Name: (2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• SMILES: O=C(c1ccccc1F)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1
• InChI: InChI=1S/C31H26FN5O3/c32-27-12-5-4-11-26(27)31(38)35-17-15-34(16-18-35)21-28-30(23-9-6-10-25(19-23)37(39)40)33-29-14-13-24(20-36(28)29)22-7-2-1-3-8-22/h1-14,19-20H,15-18,21H2
• InChIKey: NWJBKVSAGPBXPH-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

The IUPAC name of (2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (CID 83290156) is (2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for (2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for (2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is O=C(c1ccccc1F)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1.

What is the InChIKey of (2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

The InChIKey is NWJBKVSAGPBXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O3/c32-27-12-5-4-11-26(27)31(38)35-17-15-34(16-18-35)21-28-30(23-9-6-10-25(19-23)37(39)40)33-29-14-13-24(20-36(28)29)22-7-2-1-3-8-22/h1-14,19-20H,15-18,21H2.

What are the key properties of (2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

(2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 535.58 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluorophenyl)-[4-[[2-(3-nitrophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 83290156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).