3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C20H22F3N9O — CID 178001245

IUPAC3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESFC1(F)CCCN(C2COC2)C1.Nc1nc(N)c2c(-c3ccc4nccn4n3)c(F)cn2n1
InChIInChI=1S/C12H9FN8.C8H13F2NO/c13-6-5-21-10(11(14)17-12(15)19-21)9(6)7-1-2-8-16-3-4-20(8)18-7;9-8(10)2-1-3-11(6-8)7-4-12-5-7/h1-5H,(H4,14,15,17,19);7H,1-6H2
InChIKeyXVGZINNZYRQBPU-UHFFFAOYSA-N
MW461.45 g/mol
LogP1.86
Rot. Bonds2

About 3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 178001245) has the molecular formula C20H22F3N9O and a molecular weight of 461.45 g/mol. Its IUPAC name is 3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID178001245
Molecular FormulaC20H22F3N9O
Molecular Weight461.45 g/mol
Exact Mass461.19
IUPAC Name3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESFC1(F)CCCN(C2COC2)C1.Nc1nc(N)c2c(-c3ccc4nccn4n3)c(F)cn2n1
InChIInChI=1S/C12H9FN8.C8H13F2NO/c13-6-5-21-10(11(14)17-12(15)19-21)9(6)7-1-2-8-16-3-4-20(8)18-7;9-8(10)2-1-3-11(6-8)7-4-12-5-7/h1-5H,(H4,14,15,17,19);7H,1-6H2
InChIKeyXVGZINNZYRQBPU-UHFFFAOYSA-N
XLogP1.86
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-ethyl-3,3-difluoropiperidine;5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552277
1-(3,3-difluoropiperidin-1-yl)-2-hydroxyethanone;5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000791
1-[(4R)-4-[(4-amino-6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-3,3-difluoropiperidin-1-yl]-2-hydroxyethanone
CID 178000752
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
5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine
CID 178001375
3,3-difluoro-1-(oxetan-3-yl)piperidine;4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551900
3,3-difluoro-1-methylpiperidine;5-(3-ethyltriazolo[4,5-b]pyridin-5-yl)-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178000773
1-ethyl-3,3-difluoropiperidine;5-pyrazolo[1,5-a]pyrimidin-5-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551738
5-[2-(2,2-difluoroethyl)-2'-methylspiro[cyclopropane-1,3'-pyrrolo[3,2-b]pyridine]-5'-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551317
5-imidazo[1,2-b]pyridazin-6-yl-2-N-(2-oxaspiro[3.5]nonan-7-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551579
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoropyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-methylcyclohexan-1-ol
CID 178000972
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-6-fluoro-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone
CID 178001179

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 178001245) is 3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is FC1(F)CCCN(C2COC2)C1.Nc1nc(N)c2c(-c3ccc4nccn4n3)c(F)cn2n1.
What is the InChIKey of 3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is XVGZINNZYRQBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN8.C8H13F2NO/c13-6-5-21-10(11(14)17-12(15)19-21)9(6)7-1-2-8-16-3-4-20(8)18-7;9-8(10)2-1-3-11(6-8)7-4-12-5-7/h1-5H,(H4,14,15,17,19);7H,1-6H2.
What are the key properties of 3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 461.45 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(oxetan-3-yl)piperidine;6-fluoro-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 178001245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).