[4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate

C18H14F3N3O5S2 — CID 86597479

IUPAC[4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(OS(=O)(=O)C(F)(F)F)nn12
InChIInChI=1S/C18H14F3N3O5S2/c1-3-13-7-8-14-15(12-6-4-5-11(9-12)10-22)16(30(2,25)26)17(23-24(13)14)29-31(27,28)18(19,20)21/h4-9H,3H2,1-2H3
InChIKeyTUROPPBFSRCWCY-UHFFFAOYSA-N
MW473.45 g/mol
LogP3.07
Rot. Bonds5

About [4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate

[4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate (PubChem CID 86597479) has the molecular formula C18H14F3N3O5S2 and a molecular weight of 473.45 g/mol. Its IUPAC name is [4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate
PubChem CID86597479
Molecular FormulaC18H14F3N3O5S2
Molecular Weight473.45 g/mol
Exact Mass473.03
IUPAC Name[4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(OS(=O)(=O)C(F)(F)F)nn12
InChIInChI=1S/C18H14F3N3O5S2/c1-3-13-7-8-14-15(12-6-4-5-11(9-12)10-22)16(30(2,25)26)17(23-24(13)14)29-31(27,28)18(19,20)21/h4-9H,3H2,1-2H3
InChIKeyTUROPPBFSRCWCY-UHFFFAOYSA-N
XLogP3.07
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate (CID 86597479) is [4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate is CCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(OS(=O)(=O)C(F)(F)F)nn12.
What is the InChIKey of [4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate?
The InChIKey is TUROPPBFSRCWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5S2/c1-3-13-7-8-14-15(12-6-4-5-11(9-12)10-22)16(30(2,25)26)17(23-24(13)14)29-31(27,28)18(19,20)21/h4-9H,3H2,1-2H3.
What are the key properties of [4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate?
[4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate has a molecular weight of 473.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyanophenyl)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86597479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).