[4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone

C21H28F2N4O2 — CID 154576120

IUPAC[4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone
SMILESCC(C)(C)c1cn2nc(OCC3CCN(C(=O)C4CC(F)(F)C4)CC3)ccc2n1
InChIInChI=1S/C21H28F2N4O2/c1-20(2,3)16-12-27-17(24-16)4-5-18(25-27)29-13-14-6-8-26(9-7-14)19(28)15-10-21(22,23)11-15/h4-5,12,14-15H,6-11,13H2,1-3H3
InChIKeyQQLIPVKQGSGBJS-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.69
Rot. Bonds4

About [4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone

[4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone (PubChem CID 154576120) has the molecular formula C21H28F2N4O2 and a molecular weight of 406.48 g/mol. Its IUPAC name is [4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone.

Molecular Properties

Compound Name[4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone
PubChem CID154576120
Molecular FormulaC21H28F2N4O2
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name[4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone
SMILESCC(C)(C)c1cn2nc(OCC3CCN(C(=O)C4CC(F)(F)C4)CC3)ccc2n1
InChIInChI=1S/C21H28F2N4O2/c1-20(2,3)16-12-27-17(24-16)4-5-18(25-27)29-13-14-6-8-26(9-7-14)19(28)15-10-21(22,23)11-15/h4-5,12,14-15H,6-11,13H2,1-3H3
InChIKeyQQLIPVKQGSGBJS-UHFFFAOYSA-N
XLogP3.69
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
The IUPAC name of [4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone (CID 154576120) is [4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone.
What is the SMILES notation for [4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
The canonical SMILES for [4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone is CC(C)(C)c1cn2nc(OCC3CCN(C(=O)C4CC(F)(F)C4)CC3)ccc2n1.
What is the InChIKey of [4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
The InChIKey is QQLIPVKQGSGBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2/c1-20(2,3)16-12-27-17(24-16)4-5-18(25-27)29-13-14-6-8-26(9-7-14)19(28)15-10-21(22,23)11-15/h4-5,12,14-15H,6-11,13H2,1-3H3.
What are the key properties of [4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone?
[4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone has a molecular weight of 406.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-tert-butylimidazo[1,2-b]pyridazin-6-yl)oxymethyl]piperidin-1-yl]-(3,3-difluorocyclobutyl)methanone is sourced from PubChem (CID 154576120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).