2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone

C18H18F3N5O2S — CID 178079375

IUPAC2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCC(Nc2ccc3ncc(-c4ccc(C(F)(F)F)s4)n3n2)CC1
InChIInChI=1S/C18H18F3N5O2S/c19-18(20,21)14-2-1-13(29-14)12-9-22-16-4-3-15(24-26(12)16)23-11-5-7-25(8-6-11)17(28)10-27/h1-4,9,11,27H,5-8,10H2,(H,23,24)
InChIKeyHESXCOBRNPLMBW-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.87
Rot. Bonds4

About 2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone

2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone (PubChem CID 178079375) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone
PubChem CID178079375
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone
SMILESO=C(CO)N1CCC(Nc2ccc3ncc(-c4ccc(C(F)(F)F)s4)n3n2)CC1
InChIInChI=1S/C18H18F3N5O2S/c19-18(20,21)14-2-1-13(29-14)12-9-22-16-4-3-15(24-26(12)16)23-11-5-7-25(8-6-11)17(28)10-27/h1-4,9,11,27H,5-8,10H2,(H,23,24)
InChIKeyHESXCOBRNPLMBW-UHFFFAOYSA-N
XLogP2.87
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone (CID 178079375) is 2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone is O=C(CO)N1CCC(Nc2ccc3ncc(-c4ccc(C(F)(F)F)s4)n3n2)CC1.
What is the InChIKey of 2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is HESXCOBRNPLMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c19-18(20,21)14-2-1-13(29-14)12-9-22-16-4-3-15(24-26(12)16)23-11-5-7-25(8-6-11)17(28)10-27/h1-4,9,11,27H,5-8,10H2,(H,23,24).
What are the key properties of 2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone?
2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 425.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 178079375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).