4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one

C20H15F5N4O — CID 15951881

IUPAC4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(C=C(F)F)CN1Cc1c(C(F)(F)F)nc2ccc(-c3ccccc3)nn12
InChIInChI=1S/C20H15F5N4O/c21-16(22)8-12-9-18(30)28(10-12)11-15-19(20(23,24)25)26-17-7-6-14(27-29(15)17)13-4-2-1-3-5-13/h1-8,12H,9-11H2
InChIKeySKXSPEHFUNYAPN-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.54
Rot. Bonds4

About 4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one

4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 15951881) has the molecular formula C20H15F5N4O and a molecular weight of 422.36 g/mol. Its IUPAC name is 4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
PubChem CID15951881
Molecular FormulaC20H15F5N4O
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(C=C(F)F)CN1Cc1c(C(F)(F)F)nc2ccc(-c3ccccc3)nn12
InChIInChI=1S/C20H15F5N4O/c21-16(22)8-12-9-18(30)28(10-12)11-15-19(20(23,24)25)26-17-7-6-14(27-29(15)17)13-4-2-1-3-5-13/h1-8,12H,9-11H2
InChIKeySKXSPEHFUNYAPN-UHFFFAOYSA-N
XLogP4.54
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10399985, Example 19
CID 118278204
US10399985, Example 17
CID 118278237
2-[6,8-dimethyl-2-(4-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide
CID 44197008
2-[2-(4-chlorophenyl)-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide
CID 44197009
2-[2-(4-bromophenyl)-6,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-N,N-diethylacetamide
CID 44197010
N,N-diethyl-2-[2-[4-(4-fluorobut-1-ynyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 76310900
N,N-diethyl-2-[2-[4-(3-fluoroprop-1-ynyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 76314543
N,N-diethyl-2-[2-[4-(5-fluoropent-1-ynyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 76328987
N,N-diethyl-2-[2-[4-(6-fluorohex-1-ynyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide
CID 76332665
6-[3-(2,2-Difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 122510927
2-[(4-Methyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1015601
hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 5207625

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one (CID 15951881) is 4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one is O=C1CC(C=C(F)F)CN1Cc1c(C(F)(F)F)nc2ccc(-c3ccccc3)nn12.
What is the InChIKey of 4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is SKXSPEHFUNYAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O/c21-16(22)8-12-9-18(30)28(10-12)11-15-19(20(23,24)25)26-17-7-6-14(27-29(15)17)13-4-2-1-3-5-13/h1-8,12H,9-11H2.
What are the key properties of 4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 422.36 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethenyl)-1-[[6-phenyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 15951881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).