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

C29H28FN5O3 — CID 91634833

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

cyclobutyl-[4-[[2-(4-fluorophenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (PubChem CID 91634833) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is cyclobutyl-[4-[[2-(4-fluorophenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[4-[[2-(4-fluorophenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 91634833
• Molecular Formula: C29H28FN5O3
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.22
• IUPAC Name: cyclobutyl-[4-[[2-(4-fluorophenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
• SMILES: O=C(C1CCC1)N1CCN(Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn23)CC1
• InChI: InChI=1S/C29H28FN5O3/c30-24-10-7-20(8-11-24)28-26(19-32-13-15-33(16-14-32)29(36)21-3-1-4-21)34-18-23(9-12-27(34)31-28)22-5-2-6-25(17-22)35(37)38/h2,5-12,17-18,21H,1,3-4,13-16,19H2
• InChIKey: XKRBRZRKOOESNI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	5.16
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 cyclobutyl-[4-[[2-(4-fluorophenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone?

The IUPAC name of cyclobutyl-[4-[[2-(4-fluorophenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone (CID 91634833) is cyclobutyl-[4-[[2-(4-fluorophenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone.

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

The canonical SMILES for cyclobutyl-[4-[[2-(4-fluorophenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is O=C(C1CCC1)N1CCN(Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc([N+](=O)[O-])c4)cn23)CC1.

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

The InChIKey is XKRBRZRKOOESNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c30-24-10-7-20(8-11-24)28-26(19-32-13-15-33(16-14-32)29(36)21-3-1-4-21)34-18-23(9-12-27(34)31-28)22-5-2-6-25(17-22)35(37)38/h2,5-12,17-18,21H,1,3-4,13-16,19H2.

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

cyclobutyl-[4-[[2-(4-fluorophenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 513.57 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[4-[[2-(4-fluorophenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 91634833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).