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

C31H26FN5O3 — CID 83279212

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

(3-fluorophenyl)-[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 83279212) has the molecular formula C31H26FN5O3 and a molecular weight of 535.58 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-fluorophenyl)-[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 83279212
• Molecular Formula: C31H26FN5O3
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.20
• IUPAC Name: (3-fluorophenyl)-[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• SMILES: O=C(c1cccc(F)c1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn23)CC1
• InChI: InChI=1S/C31H26FN5O3/c32-26-10-4-9-24(18-26)31(38)35-16-14-34(15-17-35)21-28-30(22-6-2-1-3-7-22)33-29-13-12-25(20-36(28)29)23-8-5-11-27(19-23)37(39)40/h1-13,18-20H,14-17,21H2
• InChIKey: UEXOBLJBICSYCV-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 (3-fluorophenyl)-[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

The IUPAC name of (3-fluorophenyl)-[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (CID 83279212) is (3-fluorophenyl)-[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

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

The canonical SMILES for (3-fluorophenyl)-[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is O=C(c1cccc(F)c1)N1CCN(Cc2c(-c3ccccc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn23)CC1.

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

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

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

(3-fluorophenyl)-[4-[[6-(3-nitrophenyl)-2-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 (3-fluorophenyl)-[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 83279212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).