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

C25H20F7N3O6S — CID 155832475

IUPAC7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-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(Cc3ccncc3)CC21
InChIInChI=1S/C21H18FN3O2S.2C2HF3O2/c22-21-4-2-16(10-24-21)15-1-3-19-17(9-15)18-12-25(13-20(18)28(19,26)27)11-14-5-7-23-8-6-14;2*3-2(4,5)1(6)7/h1-10,18,20H,11-13H2;2*(H,6,7)
InChIKeyWFQUSVSWOYVLKJ-UHFFFAOYSA-N
MW623.50 g/mol
LogP4.30
Rot. Bonds3

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

7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832475) has the molecular formula C25H20F7N3O6S and a molecular weight of 623.50 g/mol. Its IUPAC name is 7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155832475
Molecular FormulaC25H20F7N3O6S
Molecular Weight623.50 g/mol
Exact Mass623.10
IUPAC Name7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-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(Cc3ccncc3)CC21
InChIInChI=1S/C21H18FN3O2S.2C2HF3O2/c22-21-4-2-16(10-24-21)15-1-3-19-17(9-15)18-12-25(13-20(18)28(19,26)27)11-14-5-7-23-8-6-14;2*3-2(4,5)1(6)7/h1-10,18,20H,11-13H2;2*(H,6,7)
InChIKeyWFQUSVSWOYVLKJ-UHFFFAOYSA-N
XLogP4.30
TPSA137.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155832475) is 7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-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 7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-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(Cc3ccncc3)CC21.
What is the InChIKey of 7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WFQUSVSWOYVLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S.2C2HF3O2/c22-21-4-2-16(10-24-21)15-1-3-19-17(9-15)18-12-25(13-20(18)28(19,26)27)11-14-5-7-23-8-6-14;2*3-2(4,5)1(6)7/h1-10,18,20H,11-13H2;2*(H,6,7).
What are the key properties of 7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-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 623.50 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-fluoro-3-pyridinyl)-2-(pyridin-4-ylmethyl)-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 155832475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).