bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride

C44H51ClF6N8O2 — CID 158538032

IUPACbis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride
SMILESCC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1.CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1.Cl
InChIInChI=1S/2C22H25F3N4O.ClH/c2*1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25;/h2*3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28);1H
InChIKeyAXVMPKPTSKDIBU-UHFFFAOYSA-N
MW873.39 g/mol
LogP10.74
Rot. Bonds8

About bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride

bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride (PubChem CID 158538032) has the molecular formula C44H51ClF6N8O2 and a molecular weight of 873.39 g/mol. Its IUPAC name is bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride.

Molecular Properties

Compound Namebis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride
PubChem CID158538032
Molecular FormulaC44H51ClF6N8O2
Molecular Weight873.39 g/mol
Exact Mass872.37
IUPAC Namebis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride
SMILESCC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1.CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1.Cl
InChIInChI=1S/2C22H25F3N4O.ClH/c2*1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25;/h2*3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28);1H
InChIKeyAXVMPKPTSKDIBU-UHFFFAOYSA-N
XLogP10.74
TPSA124.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.39
LogP ≤ 510.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-((1r,4r)-4-((3-(3-(Trifluoromethyl)phenyl)imidazo[1,2-b]pyridazin-6-yl)amino)cyclohexyl)propan-2-ol
CID 66598080
1-Methyl-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
CID 66598034
[4-[[3-[3-(Trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]methanol
CID 66598175
2-(trans-4-((3-(3-Fluorophenyl)imidazo[1,2-b]pyridazin-6-yl)amino)cyclohexyl)propan-2-ol
CID 71235271
US10336761, Example 237
CID 135271423
4-[[5-[1-(2,2-Difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
CID 168218362
[4-[[5-[3-(2,2-Difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]methanol
CID 168218455
4-[[5-[3-(2,2-Difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 168219548
1-Methyl-4-[[5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
CID 169277820
4-[[5-[1-(2,2-Difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 169277853
4-[[5-[3-(2,2-Difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 169277876
2-[4-[[3-[3-(Trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
CID 71235303

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride?
The IUPAC name of bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride (CID 158538032) is bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride.
What is the SMILES notation for bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride?
The canonical SMILES for bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride is CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1.CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1.Cl.
What is the InChIKey of bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride?
The InChIKey is AXVMPKPTSKDIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25F3N4O.ClH/c2*1-21(2,30)15-6-8-17(9-7-15)27-19-10-11-20-26-13-18(29(20)28-19)14-4-3-5-16(12-14)22(23,24)25;/h2*3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28);1H.
What are the key properties of bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride?
bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride has a molecular weight of 873.39 g/mol, XLogP of 10.74, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol);hydrochloride is sourced from PubChem (CID 158538032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).