2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde

C₂₁H₁₅F₃N₄O₃S — CID 87574938

About 2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde

2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde (PubChem CID 87574938) has the molecular formula C₂₁H₁₅F₃N₄O₃S and a molecular weight of 460.44 g/mol. Its IUPAC name is 2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde
• PubChem CID: 87574938
• Molecular Formula: C₂₁H₁₅F₃N₄O₃S
• Molecular Weight: 460.44 g/mol
• Exact Mass: 460.08
• IUPAC Name: 2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde
• SMILES: O=CN1CC=C(c2nccs2)C1c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1CO
• InChI: InChI=1S/C21H15F3N4O3S/c22-21(23,24)15-7-13(12-2-5-31-10-12)8-28-16(9-29)17(26-19(15)28)18-14(1-4-27(18)11-30)20-25-3-6-32-20/h1-3,5-8,10-11,18,29H,4,9H2
• InChIKey: IFOZWKVYPKLSKG-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 83.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.44
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde?

The IUPAC name of 2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde (CID 87574938) is 2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde.

What is the SMILES notation for 2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde?

The canonical SMILES for 2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde is O=CN1CC=C(c2nccs2)C1c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1CO.

What is the InChIKey of 2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde?

The InChIKey is IFOZWKVYPKLSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c22-21(23,24)15-7-13(12-2-5-31-10-12)8-28-16(9-29)17(26-19(15)28)18-14(1-4-27(18)11-30)20-25-3-6-32-20/h1-3,5-8,10-11,18,29H,4,9H2.

What are the key properties of 2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde?

2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde has a molecular weight of 460.44 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(furan-3-yl)-3-(hydroxymethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carbaldehyde is sourced from PubChem (CID 87574938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87574938 — identifiers, structure, computed properties (public domain)

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