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

IUPAC2-[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
SMILESO=CN1CC=C(c2nccs2)C1c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1CO
InChIInChI=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
InChIKeyIFOZWKVYPKLSKG-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.16
Rot. Bonds5

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 Name2-[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 CID87574938
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC Name2-[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
SMILESO=CN1CC=C(c2nccs2)C1c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1CO
InChIInChI=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
InChIKeyIFOZWKVYPKLSKG-UHFFFAOYSA-N
XLogP4.16
TPSA83.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).