2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde

C21H16F3N5O3 — CID 166078806

IUPAC2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde
SMILESCn1cnnc1C1(c2cccc(-n3cc4c(C(F)(F)F)cc(C=O)cn4c3=O)c2)COC1
InChIInChI=1S/C21H16F3N5O3/c1-27-12-25-26-18(27)20(10-32-11-20)14-3-2-4-15(6-14)28-8-17-16(21(22,23)24)5-13(9-30)7-29(17)19(28)31/h2-9,12H,10-11H2,1H3
InChIKeyDKUOEVWPSUBGQK-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.37
Rot. Bonds4

About 2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde

2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde (PubChem CID 166078806) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde.

Molecular Properties

Compound Name2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde
PubChem CID166078806
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde
SMILESCn1cnnc1C1(c2cccc(-n3cc4c(C(F)(F)F)cc(C=O)cn4c3=O)c2)COC1
InChIInChI=1S/C21H16F3N5O3/c1-27-12-25-26-18(27)20(10-32-11-20)14-3-2-4-15(6-14)28-8-17-16(21(22,23)24)5-13(9-30)7-29(17)19(28)31/h2-9,12H,10-11H2,1H3
InChIKeyDKUOEVWPSUBGQK-UHFFFAOYSA-N
XLogP2.37
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde?
The IUPAC name of 2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde (CID 166078806) is 2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde.
What is the SMILES notation for 2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde?
The canonical SMILES for 2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde is Cn1cnnc1C1(c2cccc(-n3cc4c(C(F)(F)F)cc(C=O)cn4c3=O)c2)COC1.
What is the InChIKey of 2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde?
The InChIKey is DKUOEVWPSUBGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c1-27-12-25-26-18(27)20(10-32-11-20)14-3-2-4-15(6-14)28-8-17-16(21(22,23)24)5-13(9-30)7-29(17)19(28)31/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde?
2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde has a molecular weight of 443.39 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-methyl-1,2,4-triazol-3-yl)oxetan-3-yl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridine-6-carbaldehyde is sourced from PubChem (CID 166078806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).