tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate

C22H25F3N4O4 — CID 59380262

IUPACtert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate
SMILESCC[C@@H](COc1ccc2ncc(-c3cccc(OC(F)(F)F)c3)n2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25F3N4O4/c1-5-15(27-20(30)33-21(2,3)4)13-31-19-10-9-18-26-12-17(29(18)28-19)14-7-6-8-16(11-14)32-22(23,24)25/h6-12,15H,5,13H2,1-4H3,(H,27,30)/t15-/m0/s1
InChIKeyHBKGRFSKNFLANC-HNNXBMFYSA-N
MW466.46 g/mol
LogP4.98
Rot. Bonds7

About tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate (PubChem CID 59380262) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate
PubChem CID59380262
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Nametert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate
SMILESCC[C@@H](COc1ccc2ncc(-c3cccc(OC(F)(F)F)c3)n2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25F3N4O4/c1-5-15(27-20(30)33-21(2,3)4)13-31-19-10-9-18-26-12-17(29(18)28-19)14-7-6-8-16(11-14)32-22(23,24)25/h6-12,15H,5,13H2,1-4H3,(H,27,30)/t15-/m0/s1
InChIKeyHBKGRFSKNFLANC-HNNXBMFYSA-N
XLogP4.98
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate (CID 59380262) is tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate is CC[C@@H](COc1ccc2ncc(-c3cccc(OC(F)(F)F)c3)n2n1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate?
The InChIKey is HBKGRFSKNFLANC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c1-5-15(27-20(30)33-21(2,3)4)13-31-19-10-9-18-26-12-17(29(18)28-19)14-7-6-8-16(11-14)32-22(23,24)25/h6-12,15H,5,13H2,1-4H3,(H,27,30)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate has a molecular weight of 466.46 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate is sourced from PubChem (CID 59380262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).