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

C18H13F5N4OS — CID 15951793

IUPAC4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-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(-c3ccsc3)nn12
InChIInChI=1S/C18H13F5N4OS/c19-14(20)5-10-6-16(28)26(7-10)8-13-17(18(21,22)23)24-15-2-1-12(25-27(13)15)11-3-4-29-9-11/h1-5,9-10H,6-8H2
InChIKeyAWXHGJNGKCJHBE-UHFFFAOYSA-N
MW428.39 g/mol
LogP4.61
Rot. Bonds4

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

4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 15951793) has the molecular formula C18H13F5N4OS and a molecular weight of 428.39 g/mol. Its IUPAC name is 4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
PubChem CID15951793
Molecular FormulaC18H13F5N4OS
Molecular Weight428.39 g/mol
Exact Mass428.07
IUPAC Name4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-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(-c3ccsc3)nn12
InChIInChI=1S/C18H13F5N4OS/c19-14(20)5-10-6-16(28)26(7-10)8-13-17(18(21,22)23)24-15-2-1-12(25-27(13)15)11-3-4-29-9-11/h1-5,9-10H,6-8H2
InChIKeyAWXHGJNGKCJHBE-UHFFFAOYSA-N
XLogP4.61
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one (CID 15951793) is 4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-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-thiophen-3-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-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(-c3ccsc3)nn12.
What is the InChIKey of 4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is AWXHGJNGKCJHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N4OS/c19-14(20)5-10-6-16(28)26(7-10)8-13-17(18(21,22)23)24-15-2-1-12(25-27(13)15)11-3-4-29-9-11/h1-5,9-10H,6-8H2.
What are the key properties of 4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 428.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethenyl)-1-[[6-thiophen-3-yl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 15951793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).