3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde

C18H15F3N4O3 — CID 134546491

IUPAC3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCOc1cncc(OCc2cccnc2-c2cncn2CC(F)(F)F)c1C=O
InChIInChI=1S/C18H15F3N4O3/c1-27-15-6-22-7-16(13(15)8-26)28-9-12-3-2-4-24-17(12)14-5-23-11-25(14)10-18(19,20)21/h2-8,11H,9-10H2,1H3
InChIKeyPVYBHIFYOXMRNJ-UHFFFAOYSA-N
MW392.34 g/mol
LogP3.30
Rot. Bonds7

About 3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde

3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (PubChem CID 134546491) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is 3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
PubChem CID134546491
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
SMILESCOc1cncc(OCc2cccnc2-c2cncn2CC(F)(F)F)c1C=O
InChIInChI=1S/C18H15F3N4O3/c1-27-15-6-22-7-16(13(15)8-26)28-9-12-3-2-4-24-17(12)14-5-23-11-25(14)10-18(19,20)21/h2-8,11H,9-10H2,1H3
InChIKeyPVYBHIFYOXMRNJ-UHFFFAOYSA-N
XLogP3.30
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
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 3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde (CID 134546491) is 3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is COc1cncc(OCc2cccnc2-c2cncn2CC(F)(F)F)c1C=O.
What is the InChIKey of 3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is PVYBHIFYOXMRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c1-27-15-6-22-7-16(13(15)8-26)28-9-12-3-2-4-24-17(12)14-5-23-11-25(14)10-18(19,20)21/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde?
3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 392.34 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]-3-pyridinyl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 134546491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).