3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine

C19H18F3N9 — CID 139359753

IUPAC3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine
SMILESCC1C(c2cn[nH]c2)NCCN1c1cc(-c2cnc3ccc(C(F)(F)F)nn23)ncn1
InChIInChI=1S/C19H18F3N9/c1-11-18(12-7-27-28-8-12)23-4-5-30(11)17-6-13(25-10-26-17)14-9-24-16-3-2-15(19(20,21)22)29-31(14)16/h2-3,6-11,18,23H,4-5H2,1H3,(H,27,28)
InChIKeyAGDHIBAVKYUJIS-UHFFFAOYSA-N
MW429.41 g/mol
LogP2.47
Rot. Bonds3

About 3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine

3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine (PubChem CID 139359753) has the molecular formula C19H18F3N9 and a molecular weight of 429.41 g/mol. Its IUPAC name is 3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine
PubChem CID139359753
Molecular FormulaC19H18F3N9
Molecular Weight429.41 g/mol
Exact Mass429.16
IUPAC Name3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine
SMILESCC1C(c2cn[nH]c2)NCCN1c1cc(-c2cnc3ccc(C(F)(F)F)nn23)ncn1
InChIInChI=1S/C19H18F3N9/c1-11-18(12-7-27-28-8-12)23-4-5-30(11)17-6-13(25-10-26-17)14-9-24-16-3-2-15(19(20,21)22)29-31(14)16/h2-3,6-11,18,23H,4-5H2,1H3,(H,27,28)
InChIKeyAGDHIBAVKYUJIS-UHFFFAOYSA-N
XLogP2.47
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S)-1-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 139357953
1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-5-ol
CID 139359745
3-[4-[2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]-6-methoxypyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343476
[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
CID 139359497
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpyrrolidin-3-yl]methyl]methanesulfonamide
CID 139358279
6-methyl-4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-1H-pyrimidine-2-thione
CID 139343523
N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperazin-2-yl]methyl]methanesulfonamide
CID 139359352
3-[4-[2,5-dimethyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358797
N-[[(2R,3R)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfonamide;N-[[(2S,3S)-1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfonamide;N-[[(2S,6R)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide;(2R,6S)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholine;(2S,6R)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholine
CID 160948846
[(2S,3S,5R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methanol
CID 139359373
[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-2-methylpiperidin-3-yl]methylimino-hydroxy-trimethyl-λ6-sulfane
CID 162574135
3-[4-[2-methyl-5-propan-2-yl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343726

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The IUPAC name of 3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine (CID 139359753) is 3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine is CC1C(c2cn[nH]c2)NCCN1c1cc(-c2cnc3ccc(C(F)(F)F)nn23)ncn1.
What is the InChIKey of 3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The InChIKey is AGDHIBAVKYUJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N9/c1-11-18(12-7-27-28-8-12)23-4-5-30(11)17-6-13(25-10-26-17)14-9-24-16-3-2-15(19(20,21)22)29-31(14)16/h2-3,6-11,18,23H,4-5H2,1H3,(H,27,28).
What are the key properties of 3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine?
3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine has a molecular weight of 429.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-methyl-3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 139359753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).