4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde

C23H19F3N4O2 — CID 87110514

IUPAC4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4CO)nn23)cc1
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)9-10-27-20-11-19(18-4-2-1-3-17(18)14-32)29-30-21(12-28-22(20)30)16-7-5-15(13-31)6-8-16/h1-8,11-13,27,32H,9-10,14H2
InChIKeyUFZFQYHYDQOVJZ-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.73
Rot. Bonds7

About 4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde

4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde (PubChem CID 87110514) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
PubChem CID87110514
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4CO)nn23)cc1
InChIInChI=1S/C23H19F3N4O2/c24-23(25,26)9-10-27-20-11-19(18-4-2-1-3-17(18)14-32)29-30-21(12-28-22(20)30)16-7-5-15(13-31)6-8-16/h1-8,11-13,27,32H,9-10,14H2
InChIKeyUFZFQYHYDQOVJZ-UHFFFAOYSA-N
XLogP4.73
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?
The IUPAC name of 4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde (CID 87110514) is 4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde.
What is the SMILES notation for 4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?
The canonical SMILES for 4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde is O=Cc1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4CO)nn23)cc1.
What is the InChIKey of 4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?
The InChIKey is UFZFQYHYDQOVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c24-23(25,26)9-10-27-20-11-19(18-4-2-1-3-17(18)14-32)29-30-21(12-28-22(20)30)16-7-5-15(13-31)6-8-16/h1-8,11-13,27,32H,9-10,14H2.
What are the key properties of 4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde?
4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde has a molecular weight of 440.43 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde is sourced from PubChem (CID 87110514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).