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

C22H26ClF3N4O — CID 137331860

IUPAC2-[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.Cl
InChIInChI=1S/C22H25F3N4O.ClH/c1-21(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;/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28);1H
InChIKeyRJXWMEFBAZTYCY-UHFFFAOYSA-N
MW454.92 g/mol
LogP5.58
Rot. Bonds4

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

2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;hydrochloride (PubChem CID 137331860) has the molecular formula C22H26ClF3N4O and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;hydrochloride
PubChem CID137331860
Molecular FormulaC22H26ClF3N4O
Molecular Weight454.92 g/mol
Exact Mass454.17
IUPAC Name2-[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.Cl
InChIInChI=1S/C22H25F3N4O.ClH/c1-21(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;/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28);1H
InChIKeyRJXWMEFBAZTYCY-UHFFFAOYSA-N
XLogP5.58
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;hydrochloride?
The IUPAC name of 2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;hydrochloride (CID 137331860) is 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 2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;hydrochloride?
The canonical SMILES for 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.Cl.
What is the InChIKey of 2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;hydrochloride?
The InChIKey is RJXWMEFBAZTYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O.ClH/c1-21(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;/h3-5,10-13,15,17,30H,6-9H2,1-2H3,(H,27,28);1H.
What are the key properties of 2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;hydrochloride?
2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;hydrochloride has a molecular weight of 454.92 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol;hydrochloride is sourced from PubChem (CID 137331860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).