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

C24H22F6N4O6S — CID 155831127

IUPAC7-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(-c2ccc3c(c2)C2CN(Cc4ccccn4)CC2S3(=O)=O)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N4O2S.2C2HF3O2/c1-23-10-15(9-22-23)14-5-6-19-17(8-14)18-12-24(13-20(18)27(19,25)26)11-16-4-2-3-7-21-16;2*3-2(4,5)1(6)7/h2-10,18,20H,11-13H2,1H3;2*(H,6,7)
InChIKeyAMWJUWATCGSTDX-UHFFFAOYSA-N
MW608.52 g/mol
LogP3.50
Rot. Bonds3

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

7-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831127) has the molecular formula C24H22F6N4O6S and a molecular weight of 608.52 g/mol. Its IUPAC name is 7-(1-methylpyrazol-4-yl)-2-(pyridin-2-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-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831127
Molecular FormulaC24H22F6N4O6S
Molecular Weight608.52 g/mol
Exact Mass608.12
IUPAC Name7-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(-c2ccc3c(c2)C2CN(Cc4ccccn4)CC2S3(=O)=O)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20N4O2S.2C2HF3O2/c1-23-10-15(9-22-23)14-5-6-19-17(8-14)18-12-24(13-20(18)27(19,25)26)11-16-4-2-3-7-21-16;2*3-2(4,5)1(6)7/h2-10,18,20H,11-13H2,1H3;2*(H,6,7)
InChIKeyAMWJUWATCGSTDX-UHFFFAOYSA-N
XLogP3.50
TPSA142.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrazol-4-yl)-2-(pyridin-2-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-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155831127) is 7-(1-methylpyrazol-4-yl)-2-(pyridin-2-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-(1-methylpyrazol-4-yl)-2-(pyridin-2-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-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid) is Cn1cc(-c2ccc3c(c2)C2CN(Cc4ccccn4)CC2S3(=O)=O)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AMWJUWATCGSTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S.2C2HF3O2/c1-23-10-15(9-22-23)14-5-6-19-17(8-14)18-12-24(13-20(18)27(19,25)26)11-16-4-2-3-7-21-16;2*3-2(4,5)1(6)7/h2-10,18,20H,11-13H2,1H3;2*(H,6,7).
What are the key properties of 7-(1-methylpyrazol-4-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;bis(2,2,2-trifluoroacetic acid)?
7-(1-methylpyrazol-4-yl)-2-(pyridin-2-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 608.52 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrazol-4-yl)-2-(pyridin-2-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 155831127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).