[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate

C28H29BrFN3O2 — CID 5038944

About [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate

[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate (PubChem CID 5038944) has the molecular formula C28H29BrFN3O2 and a molecular weight of 538.46 g/mol. Its IUPAC name is [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate
• PubChem CID: 5038944
• Molecular Formula: C28H29BrFN3O2
• Molecular Weight: 538.46 g/mol
• Exact Mass: 537.14
• IUPAC Name: [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate
• SMILES: CC(C)(C)CC(C)(C)Nc1c(-c2ccc(OC(=O)c3ccccc3F)cc2)nc2ccc(Br)cn12
• InChI: InChI=1S/C28H29BrFN3O2/c1-27(2,3)17-28(4,5)32-25-24(31-23-15-12-19(29)16-33(23)25)18-10-13-20(14-11-18)35-26(34)21-8-6-7-9-22(21)30/h6-16,32H,17H2,1-5H3
• InChIKey: HLLPRBZAXDWZGU-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate?

The IUPAC name of [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate (CID 5038944) is [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate.

What is the SMILES notation for [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate?

The canonical SMILES for [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate is CC(C)(C)CC(C)(C)Nc1c(-c2ccc(OC(=O)c3ccccc3F)cc2)nc2ccc(Br)cn12.

What is the InChIKey of [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate?

The InChIKey is HLLPRBZAXDWZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrFN3O2/c1-27(2,3)17-28(4,5)32-25-24(31-23-15-12-19(29)16-33(23)25)18-10-13-20(14-11-18)35-26(34)21-8-6-7-9-22(21)30/h6-16,32H,17H2,1-5H3.

What are the key properties of [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate?

[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate has a molecular weight of 538.46 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 5038944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).