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

C14H11Cl2F5N4O — CID 15952852

IUPAC4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CC(F)(F)Cl)CN1Cc1c(C(F)(F)F)nc2ccc(Cl)nn12
InChIInChI=1S/C14H11Cl2F5N4O/c15-9-1-2-10-22-12(14(19,20)21)8(25(10)23-9)6-24-5-7(3-11(24)26)4-13(16,17)18/h1-2,7H,3-6H2
InChIKeySOQUBDQRNQDGCN-UHFFFAOYSA-N
MW417.17 g/mol
LogP3.97
Rot. Bonds4

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

4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 15952852) has the molecular formula C14H11Cl2F5N4O and a molecular weight of 417.17 g/mol. Its IUPAC name is 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
PubChem CID15952852
Molecular FormulaC14H11Cl2F5N4O
Molecular Weight417.17 g/mol
Exact Mass416.02
IUPAC Name4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CC(F)(F)Cl)CN1Cc1c(C(F)(F)F)nc2ccc(Cl)nn12
InChIInChI=1S/C14H11Cl2F5N4O/c15-9-1-2-10-22-12(14(19,20)21)8(25(10)23-9)6-24-5-7(3-11(24)26)4-13(16,17)18/h1-2,7H,3-6H2
InChIKeySOQUBDQRNQDGCN-UHFFFAOYSA-N
XLogP3.97
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.17
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one (CID 15952852) is 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one is O=C1CC(CC(F)(F)Cl)CN1Cc1c(C(F)(F)F)nc2ccc(Cl)nn12.
What is the InChIKey of 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is SOQUBDQRNQDGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2F5N4O/c15-9-1-2-10-22-12(14(19,20)21)8(25(10)23-9)6-24-5-7(3-11(24)26)4-13(16,17)18/h1-2,7H,3-6H2.
What are the key properties of 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one?
4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 417.17 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-2,2-difluoroethyl)-1-[[6-chloro-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 15952852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).