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

C18H15F3N6O — CID 118111891

IUPAC1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one
SMILESCc1c(C(F)(F)F)nc2ccc(C#Cc3nc(N4CCCC4=O)cn3C)nn12
InChIInChI=1S/C18H15F3N6O/c1-11-17(18(19,20)21)23-14-8-6-12(24-27(11)14)5-7-13-22-15(10-25(13)2)26-9-3-4-16(26)28/h6,8,10H,3-4,9H2,1-2H3
InChIKeyKBWMEOMYHWABGP-UHFFFAOYSA-N
MW388.35 g/mol
LogP2.32
Rot. Bonds1

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

1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one (PubChem CID 118111891) has the molecular formula C18H15F3N6O and a molecular weight of 388.35 g/mol. Its IUPAC name is 1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one
PubChem CID118111891
Molecular FormulaC18H15F3N6O
Molecular Weight388.35 g/mol
Exact Mass388.13
IUPAC Name1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one
SMILESCc1c(C(F)(F)F)nc2ccc(C#Cc3nc(N4CCCC4=O)cn3C)nn12
InChIInChI=1S/C18H15F3N6O/c1-11-17(18(19,20)21)23-14-8-6-12(24-27(11)14)5-7-13-22-15(10-25(13)2)26-9-3-4-16(26)28/h6,8,10H,3-4,9H2,1-2H3
InChIKeyKBWMEOMYHWABGP-UHFFFAOYSA-N
XLogP2.32
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one (CID 118111891) is 1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one is Cc1c(C(F)(F)F)nc2ccc(C#Cc3nc(N4CCCC4=O)cn3C)nn12.
What is the InChIKey of 1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one?
The InChIKey is KBWMEOMYHWABGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O/c1-11-17(18(19,20)21)23-14-8-6-12(24-27(11)14)5-7-13-22-15(10-25(13)2)26-9-3-4-16(26)28/h6,8,10H,3-4,9H2,1-2H3.
What are the key properties of 1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one?
1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one has a molecular weight of 388.35 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-2-[2-[3-methyl-2-(trifluoromethyl)imidazo[1,2-b]pyridazin-6-yl]ethynyl]imidazol-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 118111891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).