5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol

C20H21F3N4OS — CID 167228273

IUPAC5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol
SMILESOC1CCC2(Nc3ccc4ncc(-c5ccc(C(F)(F)F)s5)n4n3)CCCC1C2
InChIInChI=1S/C20H21F3N4OS/c21-20(22,23)16-4-3-15(29-16)13-11-24-18-6-5-17(26-27(13)18)25-19-8-1-2-12(10-19)14(28)7-9-19/h3-6,11-12,14,28H,1-2,7-10H2,(H,25,26)
InChIKeyNRIJOYSWHDIWMT-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.97
Rot. Bonds3

About 5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol

5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol (PubChem CID 167228273) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol.

Molecular Properties

Compound Name5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol
PubChem CID167228273
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol
SMILESOC1CCC2(Nc3ccc4ncc(-c5ccc(C(F)(F)F)s5)n4n3)CCCC1C2
InChIInChI=1S/C20H21F3N4OS/c21-20(22,23)16-4-3-15(29-16)13-11-24-18-6-5-17(26-27(13)18)25-19-8-1-2-12(10-19)14(28)7-9-19/h3-6,11-12,14,28H,1-2,7-10H2,(H,25,26)
InChIKeyNRIJOYSWHDIWMT-UHFFFAOYSA-N
XLogP4.97
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol?
The IUPAC name of 5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol (CID 167228273) is 5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol.
What is the SMILES notation for 5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol?
The canonical SMILES for 5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol is OC1CCC2(Nc3ccc4ncc(-c5ccc(C(F)(F)F)s5)n4n3)CCCC1C2.
What is the InChIKey of 5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol?
The InChIKey is NRIJOYSWHDIWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c21-20(22,23)16-4-3-15(29-16)13-11-24-18-6-5-17(26-27(13)18)25-19-8-1-2-12(10-19)14(28)7-9-19/h3-6,11-12,14,28H,1-2,7-10H2,(H,25,26).
What are the key properties of 5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol?
5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol has a molecular weight of 422.48 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[3.3.1]nonan-2-ol is sourced from PubChem (CID 167228273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).