4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile

C20H18F3N5O — CID 71235268

IUPAC4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C20H18F3N5O/c21-20(22,23)29-16-3-1-2-14(10-16)17-12-25-19-9-8-18(27-28(17)19)26-15-6-4-13(11-24)5-7-15/h1-3,8-10,12-13,15H,4-7H2,(H,26,27)
InChIKeyPKHSKJFGAUOKTM-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.79
Rot. Bonds4

About 4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile

4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile (PubChem CID 71235268) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile
PubChem CID71235268
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C20H18F3N5O/c21-20(22,23)29-16-3-1-2-14(10-16)17-12-25-19-9-8-18(27-28(17)19)26-15-6-4-13(11-24)5-7-15/h1-3,8-10,12-13,15H,4-7H2,(H,26,27)
InChIKeyPKHSKJFGAUOKTM-UHFFFAOYSA-N
XLogP4.79
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile (CID 71235268) is 4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile is N#CC1CCC(Nc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.
What is the InChIKey of 4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile?
The InChIKey is PKHSKJFGAUOKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O/c21-20(22,23)29-16-3-1-2-14(10-16)17-12-25-19-9-8-18(27-28(17)19)26-15-6-4-13(11-24)5-7-15/h1-3,8-10,12-13,15H,4-7H2,(H,26,27).
What are the key properties of 4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile?
4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile has a molecular weight of 401.39 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 71235268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).