7-pyridin-4-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 171694808

About 7-pyridin-4-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-4-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 171694808) has the molecular formula C25H21F6N3O6S and a molecular weight of 605.51 g/mol. Its IUPAC name is 7-pyridin-4-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 Name: 7-pyridin-4-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: 171694808
• Molecular Formula: C25H21F6N3O6S
• Molecular Weight: 605.51 g/mol
• Exact Mass: 605.11
• IUPAC Name: 7-pyridin-4-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)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccc(-c3ccncc3)cc2C2CN(Cc3cccnc3)CC21
• InChI: InChI=1S/C21H19N3O2S.2C2HF3O2/c25-27(26)20-4-3-17(16-5-8-22-9-6-16)10-18(20)19-13-24(14-21(19)27)12-15-2-1-7-23-11-15;2*3-2(4,5)1(6)7/h1-11,19,21H,12-14H2;2*(H,6,7)
• InChIKey: HIALZTRZEIXACL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 137.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-pyridin-4-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-4-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 171694808) is 7-pyridin-4-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-4-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-4-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(-c3ccncc3)cc2C2CN(Cc3cccnc3)CC21.

What is the InChIKey of 7-pyridin-4-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 HIALZTRZEIXACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S.2C2HF3O2/c25-27(26)20-4-3-17(16-5-8-22-9-6-16)10-18(20)19-13-24(14-21(19)27)12-15-2-1-7-23-11-15;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-4-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-4-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-4-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 171694808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).