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

C31H25ClFN5O3 — CID 83279108

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

[4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 83279108) has the molecular formula C31H25ClFN5O3 and a molecular weight of 570.02 g/mol. Its IUPAC name is [4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
• PubChem CID: 83279108
• Molecular Formula: C31H25ClFN5O3
• Molecular Weight: 570.02 g/mol
• Exact Mass: 569.16
• IUPAC Name: [4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(Cl)c4)cn23)CC1
• InChI: InChI=1S/C31H25ClFN5O3/c32-25-5-1-3-22(17-25)24-9-12-29-34-30(21-7-10-26(33)11-8-21)28(37(29)19-24)20-35-13-15-36(16-14-35)31(39)23-4-2-6-27(18-23)38(40)41/h1-12,17-19H,13-16,20H2
• InChIKey: KRLCHKAENDPBLA-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.02
LogP ≤ 5	6.33
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 [4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone?

The IUPAC name of [4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 83279108) is [4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

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

The canonical SMILES for [4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(Cl)c4)cn23)CC1.

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

The InChIKey is KRLCHKAENDPBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClFN5O3/c32-25-5-1-3-22(17-25)24-9-12-29-34-30(21-7-10-26(33)11-8-21)28(37(29)19-24)20-35-13-15-36(16-14-35)31(39)23-4-2-6-27(18-23)38(40)41/h1-12,17-19H,13-16,20H2.

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

[4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 570.02 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-(3-chlorophenyl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 83279108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).