2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)

C23H21F7N2O6S — CID 155834075

IUPAC2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccc(F)nc3)cc2C2CN(C3CCC3)CC21
InChIInChI=1S/C19H19FN2O2S.2C2HF3O2/c20-19-7-5-13(9-21-19)12-4-6-17-15(8-12)16-10-22(14-2-1-3-14)11-18(16)25(17,23)24;2*3-2(4,5)1(6)7/h4-9,14,16,18H,1-3,10-11H2;2*(H,6,7)
InChIKeyWVKASPARGNCWJD-UHFFFAOYSA-N
MW586.48 g/mol
LogP4.26
Rot. Bonds2

About 2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)

2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834075) has the molecular formula C23H21F7N2O6S and a molecular weight of 586.48 g/mol. Its IUPAC name is 2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834075
Molecular FormulaC23H21F7N2O6S
Molecular Weight586.48 g/mol
Exact Mass586.10
IUPAC Name2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccc(F)nc3)cc2C2CN(C3CCC3)CC21
InChIInChI=1S/C19H19FN2O2S.2C2HF3O2/c20-19-7-5-13(9-21-19)12-4-6-17-15(8-12)16-10-22(14-2-1-3-14)11-18(16)25(17,23)24;2*3-2(4,5)1(6)7/h4-9,14,16,18H,1-3,10-11H2;2*(H,6,7)
InChIKeyWVKASPARGNCWJD-UHFFFAOYSA-N
XLogP4.26
TPSA124.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155834075) is 2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccc(F)nc3)cc2C2CN(C3CCC3)CC21.
What is the InChIKey of 2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WVKASPARGNCWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S.2C2HF3O2/c20-19-7-5-13(9-21-19)12-4-6-17-15(8-12)16-10-22(14-2-1-3-14)11-18(16)25(17,23)24;2*3-2(4,5)1(6)7/h4-9,14,16,18H,1-3,10-11H2;2*(H,6,7).
What are the key properties of 2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.48 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-7-(6-fluoro-3-pyridinyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).