3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one

C19H20F6N8O4S — CID 165392574

IUPAC3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one
SMILESO=c1[nH]ncc2c1c(C(F)(F)F)nn2CCOCCS(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H20F6N8O4S/c20-18(21,22)12-9-26-17(27-10-12)31-1-3-32(4-2-31)38(35,36)8-7-37-6-5-33-13-11-28-29-16(34)14(13)15(30-33)19(23,24)25/h9-11H,1-8H2,(H,29,34)
InChIKeyIIUVNGBMAYTULI-UHFFFAOYSA-N
MW570.48 g/mol
LogP1.12
Rot. Bonds8

About 3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one

3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one (PubChem CID 165392574) has the molecular formula C19H20F6N8O4S and a molecular weight of 570.48 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one
PubChem CID165392574
Molecular FormulaC19H20F6N8O4S
Molecular Weight570.48 g/mol
Exact Mass570.12
IUPAC Name3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one
SMILESO=c1[nH]ncc2c1c(C(F)(F)F)nn2CCOCCS(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H20F6N8O4S/c20-18(21,22)12-9-26-17(27-10-12)31-1-3-32(4-2-31)38(35,36)8-7-37-6-5-33-13-11-28-29-16(34)14(13)15(30-33)19(23,24)25/h9-11H,1-8H2,(H,29,34)
InChIKeyIIUVNGBMAYTULI-UHFFFAOYSA-N
XLogP1.12
TPSA139.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.48
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one?
The IUPAC name of 3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one (CID 165392574) is 3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one is O=c1[nH]ncc2c1c(C(F)(F)F)nn2CCOCCS(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one?
The InChIKey is IIUVNGBMAYTULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N8O4S/c20-18(21,22)12-9-26-17(27-10-12)31-1-3-32(4-2-31)38(35,36)8-7-37-6-5-33-13-11-28-29-16(34)14(13)15(30-33)19(23,24)25/h9-11H,1-8H2,(H,29,34).
What are the key properties of 3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one?
3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one has a molecular weight of 570.48 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1-[2-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]sulfonylethoxy]ethyl]-5H-pyrazolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 165392574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).