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

C25H21F6N3O6S — CID 171696620

IUPAC7-pyridin-3-yl-2-(pyridin-3-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(-c3cccnc3)cc2C2CN(Cc3cccnc3)CC21
InChIInChI=1S/C21H19N3O2S.2C2HF3O2/c25-27(26)20-6-5-16(17-4-2-8-23-11-17)9-18(20)19-13-24(14-21(19)27)12-15-3-1-7-22-10-15;2*3-2(4,5)1(6)7/h1-11,19,21H,12-14H2;2*(H,6,7)
InChIKeyVPDOULCQIJYDAN-UHFFFAOYSA-N
MW605.51 g/mol
LogP4.17
Rot. Bonds3

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

7-pyridin-3-yl-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171696620) has the molecular formula C25H21F6N3O6S and a molecular weight of 605.51 g/mol. Its IUPAC name is 7-pyridin-3-yl-2-(pyridin-3-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-pyridin-3-yl-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
PubChem CID171696620
Molecular FormulaC25H21F6N3O6S
Molecular Weight605.51 g/mol
Exact Mass605.11
IUPAC Name7-pyridin-3-yl-2-(pyridin-3-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(-c3cccnc3)cc2C2CN(Cc3cccnc3)CC21
InChIInChI=1S/C21H19N3O2S.2C2HF3O2/c25-27(26)20-6-5-16(17-4-2-8-23-11-17)9-18(20)19-13-24(14-21(19)27)12-15-3-1-7-22-10-15;2*3-2(4,5)1(6)7/h1-11,19,21H,12-14H2;2*(H,6,7)
InChIKeyVPDOULCQIJYDAN-UHFFFAOYSA-N
XLogP4.17
TPSA137.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-pyridin-3-yl-2-(pyridin-3-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-pyridin-3-yl-2-(pyridin-3-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-pyridin-3-yl-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 171696620) is 7-pyridin-3-yl-2-(pyridin-3-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-pyridin-3-yl-2-(pyridin-3-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-pyridin-3-yl-2-(pyridin-3-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(-c3cccnc3)cc2C2CN(Cc3cccnc3)CC21.
What is the InChIKey of 7-pyridin-3-yl-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VPDOULCQIJYDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S.2C2HF3O2/c25-27(26)20-6-5-16(17-4-2-8-23-11-17)9-18(20)19-13-24(14-21(19)27)12-15-3-1-7-22-10-15;2*3-2(4,5)1(6)7/h1-11,19,21H,12-14H2;2*(H,6,7).
What are the key properties of 7-pyridin-3-yl-2-(pyridin-3-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
7-pyridin-3-yl-2-(pyridin-3-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 605.51 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-3-yl-2-(pyridin-3-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 171696620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).