2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane

C22H27F3N4O — CID 145013042

IUPAC2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane
SMILESCCC(C)C(=O)c1nc2cccnn2c1-c1ccnc(C(F)(F)F)c1.CCCCC
InChIInChI=1S/C17H15F3N4O.C5H12/c1-3-10(2)16(25)14-15(24-13(23-14)5-4-7-22-24)11-6-8-21-12(9-11)17(18,19)20;1-3-5-4-2/h4-10H,3H2,1-2H3;3-5H2,1-2H3
InChIKeyUCAZCOJKLKCKBG-UHFFFAOYSA-N
MW420.48 g/mol
LogP6.24
Rot. Bonds6

About 2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane

2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane (PubChem CID 145013042) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane.

Molecular Properties

Compound Name2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane
PubChem CID145013042
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane
SMILESCCC(C)C(=O)c1nc2cccnn2c1-c1ccnc(C(F)(F)F)c1.CCCCC
InChIInChI=1S/C17H15F3N4O.C5H12/c1-3-10(2)16(25)14-15(24-13(23-14)5-4-7-22-24)11-6-8-21-12(9-11)17(18,19)20;1-3-5-4-2/h4-10H,3H2,1-2H3;3-5H2,1-2H3
InChIKeyUCAZCOJKLKCKBG-UHFFFAOYSA-N
XLogP6.24
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane with MolForge

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Related Compounds

Ocinaplon
CID 216456
7-(2-(1H-Imidazol-1-yl)-5-methylimidazo(1,5-b)pyridazin-7-yl)-1-phenyl-1-heptanone
CID 189892
7-(5-Methylimidazo[1,5-b]pyridazin-7-yl)-1-phenyl-1-heptanone
CID 455577
Imidazopyridazin 1
CID 5459373
7-[5-Methyl-2-(1-pyrrolyl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455585
7-[2-(1,2,4-Triazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455587
7-[5-Methyl-2-(triazol-1-yl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-heptan-1-one
CID 455588
7-[2-(5-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455591
7-[2-(4-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455592
7-[2-(2-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455593
US10399985, Example 31
CID 118278223
US10077269, Example 6
CID 118863057

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane?
The IUPAC name of 2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane (CID 145013042) is 2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane.
What is the SMILES notation for 2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane?
The canonical SMILES for 2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane is CCC(C)C(=O)c1nc2cccnn2c1-c1ccnc(C(F)(F)F)c1.CCCCC.
What is the InChIKey of 2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane?
The InChIKey is UCAZCOJKLKCKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O.C5H12/c1-3-10(2)16(25)14-15(24-13(23-14)5-4-7-22-24)11-6-8-21-12(9-11)17(18,19)20;1-3-5-4-2/h4-10H,3H2,1-2H3;3-5H2,1-2H3.
What are the key properties of 2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane?
2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane has a molecular weight of 420.48 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[2-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]butan-1-one;pentane is sourced from PubChem (CID 145013042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).