methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid

C28H22F3IN4O5 — CID 157275453

About methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid

methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid (PubChem CID 157275453) has the molecular formula C28H22F3IN4O5 and a molecular weight of 678.41 g/mol. Its IUPAC name is methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
• PubChem CID: 157275453
• Molecular Formula: C28H22F3IN4O5
• Molecular Weight: 678.41 g/mol
• Exact Mass: 678.06
• IUPAC Name: methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
• SMILES: COC(=O)c1ccn2c(I)cnc2c1.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1
• InChI: InChI=1S/C19H15F3N2O3.C9H7IN2O2/c20-19(21,22)6-4-15(25)9-12-2-1-3-13(8-12)16-11-23-17-10-14(18(26)27)5-7-24(16)17;1-14-9(13)6-2-3-12-7(10)5-11-8(12)4-6/h1-3,5,7-8,10-11H,4,6,9H2,(H,26,27);2-5H,1H3
• InChIKey: AZASIROIUZCQMA-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 115.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.41
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?

The IUPAC name of methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid (CID 157275453) is methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid.

What is the SMILES notation for methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?

The canonical SMILES for methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid is COC(=O)c1ccn2c(I)cnc2c1.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1.

What is the InChIKey of methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?

The InChIKey is AZASIROIUZCQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3.C9H7IN2O2/c20-19(21,22)6-4-15(25)9-12-2-1-3-13(8-12)16-11-23-17-10-14(18(26)27)5-7-24(16)17;1-14-9(13)6-2-3-12-7(10)5-11-8(12)4-6/h1-3,5,7-8,10-11H,4,6,9H2,(H,26,27);2-5H,1H3.

What are the key properties of methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?

methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid has a molecular weight of 678.41 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-iodoimidazo[1,2-a]pyridine-7-carboxylate;3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 157275453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).