[(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol

C17H17F3N4O2S — CID 163304098

IUPAC[(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol
SMILESOC[C@H]1CC[C@H](Nc2ccc3ncc(-c4ccc(C(F)(F)F)s4)n3n2)CO1
InChIInChI=1S/C17H17F3N4O2S/c18-17(19,20)14-4-3-13(27-14)12-7-21-16-6-5-15(23-24(12)16)22-10-1-2-11(8-25)26-9-10/h3-7,10-11,25H,1-2,8-9H2,(H,22,23)/t10-,11+/m0/s1
InChIKeyFOMQAXLFFZQXNC-WDEREUQCSA-N
MW398.41 g/mol
LogP3.43
Rot. Bonds4

About [(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol

[(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol (PubChem CID 163304098) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is [(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol
PubChem CID163304098
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name[(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol
SMILESOC[C@H]1CC[C@H](Nc2ccc3ncc(-c4ccc(C(F)(F)F)s4)n3n2)CO1
InChIInChI=1S/C17H17F3N4O2S/c18-17(19,20)14-4-3-13(27-14)12-7-21-16-6-5-15(23-24(12)16)22-10-1-2-11(8-25)26-9-10/h3-7,10-11,25H,1-2,8-9H2,(H,22,23)/t10-,11+/m0/s1
InChIKeyFOMQAXLFFZQXNC-WDEREUQCSA-N
XLogP3.43
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol?
The IUPAC name of [(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol (CID 163304098) is [(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol.
What is the SMILES notation for [(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol?
The canonical SMILES for [(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol is OC[C@H]1CC[C@H](Nc2ccc3ncc(-c4ccc(C(F)(F)F)s4)n3n2)CO1.
What is the InChIKey of [(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol?
The InChIKey is FOMQAXLFFZQXNC-WDEREUQCSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c18-17(19,20)14-4-3-13(27-14)12-7-21-16-6-5-15(23-24(12)16)22-10-1-2-11(8-25)26-9-10/h3-7,10-11,25H,1-2,8-9H2,(H,22,23)/t10-,11+/m0/s1.
What are the key properties of [(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol?
[(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol has a molecular weight of 398.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]oxan-2-yl]methanol is sourced from PubChem (CID 163304098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).