4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol

C19H19F3N4OS — CID 163304056

IUPAC4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol
SMILESOC12CCC(Nc3ccc4ncc(-c5ccc(C(F)(F)F)s5)n4n3)(CC1)CC2
InChIInChI=1S/C19H19F3N4OS/c20-19(21,22)14-2-1-13(28-14)12-11-23-16-4-3-15(25-26(12)16)24-17-5-8-18(27,9-6-17)10-7-17/h1-4,11,27H,5-10H2,(H,24,25)
InChIKeyBDKPFAJRPYXBMT-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.73
Rot. Bonds3

About 4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol

4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol (PubChem CID 163304056) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol.

Molecular Properties

Compound Name4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol
PubChem CID163304056
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol
SMILESOC12CCC(Nc3ccc4ncc(-c5ccc(C(F)(F)F)s5)n4n3)(CC1)CC2
InChIInChI=1S/C19H19F3N4OS/c20-19(21,22)14-2-1-13(28-14)12-11-23-16-4-3-15(25-26(12)16)24-17-5-8-18(27,9-6-17)10-7-17/h1-4,11,27H,5-10H2,(H,24,25)
InChIKeyBDKPFAJRPYXBMT-UHFFFAOYSA-N
XLogP4.73
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol?
The IUPAC name of 4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol (CID 163304056) is 4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol.
What is the SMILES notation for 4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol?
The canonical SMILES for 4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol is OC12CCC(Nc3ccc4ncc(-c5ccc(C(F)(F)F)s5)n4n3)(CC1)CC2.
What is the InChIKey of 4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol?
The InChIKey is BDKPFAJRPYXBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c20-19(21,22)14-2-1-13(28-14)12-11-23-16-4-3-15(25-26(12)16)24-17-5-8-18(27,9-6-17)10-7-17/h1-4,11,27H,5-10H2,(H,24,25).
What are the key properties of 4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol?
4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol has a molecular weight of 408.45 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]bicyclo[2.2.2]octan-1-ol is sourced from PubChem (CID 163304056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).