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

C14H13F5N4O — CID 15951703

IUPAC4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CC(F)F)CN1Cc1c(C(F)(F)F)nc2cccnn12
InChIInChI=1S/C14H13F5N4O/c15-10(16)4-8-5-12(24)22(6-8)7-9-13(14(17,18)19)21-11-2-1-3-20-23(9)11/h1-3,8,10H,4-7H2
InChIKeyXGWJKZPOSAVZTQ-UHFFFAOYSA-N
MW348.28 g/mol
LogP2.75
Rot. Bonds4

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

4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 15951703) has the molecular formula C14H13F5N4O and a molecular weight of 348.28 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
PubChem CID15951703
Molecular FormulaC14H13F5N4O
Molecular Weight348.28 g/mol
Exact Mass348.10
IUPAC Name4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CC(F)F)CN1Cc1c(C(F)(F)F)nc2cccnn12
InChIInChI=1S/C14H13F5N4O/c15-10(16)4-8-5-12(24)22(6-8)7-9-13(14(17,18)19)21-11-2-1-3-20-23(9)11/h1-3,8,10H,4-7H2
InChIKeyXGWJKZPOSAVZTQ-UHFFFAOYSA-N
XLogP2.75
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10166214, Example 46
CID 86294245
4-(2,2-Difluoroethenyl)-1-[[6-(propan-2-ylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
CID 15951697
4-(2,2-Difluoroethenyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
CID 15951698
4-(2,2-Difluoroethenyl)-1-[[6-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
CID 15951882
1-{[6-(Butylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl}-4-(2,2-difluorovinyl)pyrrolidin-2-one
CID 15951974
1-[[6-(Cyclobutylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-(2,2-difluoroethenyl)pyrrolidin-2-one
CID 15951975
1-{[6-Chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl}-4-propylpyrrolidin-2-one
CID 15952659
1-[[6-Chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
CID 15952661
{[6-Chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl}-4-(2,2-difluoro-vinyl)-pyrrolidin-2-one
CID 15952753
1-[[6-(Dimethylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one
CID 15952850
4-(2-Chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
CID 15952852
1-[[6-(Methylamino)-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]-4-propylpyrrolidin-2-one
CID 15952853

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one (CID 15951703) is 4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one is O=C1CC(CC(F)F)CN1Cc1c(C(F)(F)F)nc2cccnn12.
What is the InChIKey of 4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is XGWJKZPOSAVZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5N4O/c15-10(16)4-8-5-12(24)22(6-8)7-9-13(14(17,18)19)21-11-2-1-3-20-23(9)11/h1-3,8,10H,4-7H2.
What are the key properties of 4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 348.28 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-1-[[2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 15951703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).