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

C19H21F2N9O2 — CID 178000791

IUPAC1-(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
SMILESNc1nc(N)c2c(-c3ccc4nccn4n3)ccn2n1.O=C(CO)N1CCCC(F)(F)C1
InChIInChI=1S/C12H10N8.C7H11F2NO2/c13-11-10-7(3-5-20(10)18-12(14)16-11)8-1-2-9-15-4-6-19(9)17-8;8-7(9)2-1-3-10(5-7)6(12)4-11/h1-6H,(H4,13,14,16,18);11H,1-5H2
InChIKeyPRQVEVNDSFKRCO-UHFFFAOYSA-N
MW445.43 g/mol
LogP0.84
Rot. Bonds2

About 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

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 (PubChem CID 178000791) has the molecular formula C19H21F2N9O2 and a molecular weight of 445.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID178000791
Molecular FormulaC19H21F2N9O2
Molecular Weight445.43 g/mol
Exact Mass445.18
IUPAC Name1-(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
SMILESNc1nc(N)c2c(-c3ccc4nccn4n3)ccn2n1.O=C(CO)N1CCCC(F)(F)C1
InChIInChI=1S/C12H10N8.C7H11F2NO2/c13-11-10-7(3-5-20(10)18-12(14)16-11)8-1-2-9-15-4-6-19(9)17-8;8-7(9)2-1-3-10(5-7)6(12)4-11/h1-6H,(H4,13,14,16,18);11H,1-5H2
InChIKeyPRQVEVNDSFKRCO-UHFFFAOYSA-N
XLogP0.84
TPSA152.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 50.84
H-Bond Donors ≤ 53
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)ethanone;5-imidazo[1,2-b]pyridazin-6-yl-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001132
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
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
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
5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone
CID 171551584
5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine
CID 178000980
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)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-ethyl-3,3-difluoropyrrolidine
CID 171550892
2-N-(3-ethoxycyclobutyl)-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171733972
ethane;1-ethylcyclohexan-1-ol;2-fluorobutane;5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551716
2-N-[(3R,4S)-1-(3-cyclopropyloxetan-3-yl)-3-fluoropiperidin-4-yl]-5-imidazo[1,2-b]pyridazin-6-ylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171550794

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(N)c2c(-c3ccc4nccn4n3)ccn2n1.O=C(CO)N1CCCC(F)(F)C1.
What is the InChIKey of 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?
The InChIKey is PRQVEVNDSFKRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N8.C7H11F2NO2/c13-11-10-7(3-5-20(10)18-12(14)16-11)8-1-2-9-15-4-6-19(9)17-8;8-7(9)2-1-3-10(5-7)6(12)4-11/h1-6H,(H4,13,14,16,18);11H,1-5H2.
What are the key properties of 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?
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 has a molecular weight of 445.43 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178000791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).