1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C26H20F3N3O3 — CID 59548975

IUPAC1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1cccc(Oc2ccc3nc(CC(=O)C4CC4)cn3n2)c1
InChIInChI=1S/C26H20F3N3O3/c27-26(28,29)19-5-1-3-16(11-19)12-22(33)18-4-2-6-21(13-18)35-25-10-9-24-30-20(15-32(24)31-25)14-23(34)17-7-8-17/h1-6,9-11,13,15,17H,7-8,12,14H2
InChIKeySUAKXYQEUKZMBH-UHFFFAOYSA-N
MW479.46 g/mol
LogP5.49
Rot. Bonds8

About 1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 59548975) has the molecular formula C26H20F3N3O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID59548975
Molecular FormulaC26H20F3N3O3
Molecular Weight479.46 g/mol
Exact Mass479.15
IUPAC Name1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)c1cccc(Oc2ccc3nc(CC(=O)C4CC4)cn3n2)c1
InChIInChI=1S/C26H20F3N3O3/c27-26(28,29)19-5-1-3-16(11-19)12-22(33)18-4-2-6-21(13-18)35-25-10-9-24-30-20(15-32(24)31-25)14-23(34)17-7-8-17/h1-6,9-11,13,15,17H,7-8,12,14H2
InChIKeySUAKXYQEUKZMBH-UHFFFAOYSA-N
XLogP5.49
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 59548975) is 1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)c1cccc(Oc2ccc3nc(CC(=O)C4CC4)cn3n2)c1.
What is the InChIKey of 1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is SUAKXYQEUKZMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3/c27-26(28,29)19-5-1-3-16(11-19)12-22(33)18-4-2-6-21(13-18)35-25-10-9-24-30-20(15-32(24)31-25)14-23(34)17-7-8-17/h1-6,9-11,13,15,17H,7-8,12,14H2.
What are the key properties of 1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 479.46 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-cyclopropyl-2-oxoethyl)imidazo[1,2-b]pyridazin-6-yl]oxyphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 59548975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).