1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C20H23F2N9O — CID 178001132

IUPAC1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCC(=O)N1CCCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccc4nccn4n3)c12
InChIInChI=1S/C13H12N8.C7H11F2NO/c1-15-12-11-8(4-6-21(11)19-13(14)17-12)9-2-3-10-16-5-7-20(10)18-9;1-6(11)10-4-2-3-7(8,9)5-10/h2-7H,1H3,(H3,14,15,17,19);2-5H2,1H3
InChIKeyJOQODZJBCJCFFI-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.33
Rot. Bonds2

About 1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 178001132) has the molecular formula C20H23F2N9O and a molecular weight of 443.46 g/mol. Its IUPAC name is 1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID178001132
Molecular FormulaC20H23F2N9O
Molecular Weight443.46 g/mol
Exact Mass443.20
IUPAC Name1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCC(=O)N1CCCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccc4nccn4n3)c12
InChIInChI=1S/C13H12N8.C7H11F2NO/c1-15-12-11-8(4-6-21(11)19-13(14)17-12)9-2-3-10-16-5-7-20(10)18-9;1-6(11)10-4-2-3-7(8,9)5-10/h2-7H,1H3,(H3,14,15,17,19);2-5H2,1H3
InChIKeyJOQODZJBCJCFFI-UHFFFAOYSA-N
XLogP2.33
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 178001132) is 1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CC(=O)N1CCCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccc4nccn4n3)c12.
What is the InChIKey of 1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is JOQODZJBCJCFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N8.C7H11F2NO/c1-15-12-11-8(4-6-21(11)19-13(14)17-12)9-2-3-10-16-5-7-20(10)18-9;1-6(11)10-4-2-3-7(8,9)5-10/h2-7H,1H3,(H3,14,15,17,19);2-5H2,1H3.
What are the key properties of 1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 443.46 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropiperidin-1-yl)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 178001132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).