2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone

C21H19FN4O3S — CID 156875635

IUPAC2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
SMILESNC(C(=O)N1Cc2cn(Sc3ccc4c(c3)OCCO4)nc2C1)c1ccccc1F
InChIInChI=1S/C21H19FN4O3S/c22-16-4-2-1-3-15(16)20(23)21(27)25-10-13-11-26(24-17(13)12-25)30-14-5-6-18-19(9-14)29-8-7-28-18/h1-6,9,11,20H,7-8,10,12,23H2
InChIKeyLTUFXXYYKQAIML-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.89
Rot. Bonds4

About 2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone

2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 156875635) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
PubChem CID156875635
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
SMILESNC(C(=O)N1Cc2cn(Sc3ccc4c(c3)OCCO4)nc2C1)c1ccccc1F
InChIInChI=1S/C21H19FN4O3S/c22-16-4-2-1-3-15(16)20(23)21(27)25-10-13-11-26(24-17(13)12-25)30-14-5-6-18-19(9-14)29-8-7-28-18/h1-6,9,11,20H,7-8,10,12,23H2
InChIKeyLTUFXXYYKQAIML-UHFFFAOYSA-N
XLogP2.89
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone (CID 156875635) is 2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone is NC(C(=O)N1Cc2cn(Sc3ccc4c(c3)OCCO4)nc2C1)c1ccccc1F.
What is the InChIKey of 2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is LTUFXXYYKQAIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c22-16-4-2-1-3-15(16)20(23)21(27)25-10-13-11-26(24-17(13)12-25)30-14-5-6-18-19(9-14)29-8-7-28-18/h1-6,9,11,20H,7-8,10,12,23H2.
What are the key properties of 2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 426.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 156875635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).