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

C21H19FN4O5S — CID 156875691

IUPAC(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
SMILESN[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)nc2C1)c1ccccc1F
InChIInChI=1S/C21H19FN4O5S/c22-16-4-2-1-3-15(16)20(23)21(27)25-10-13-11-26(24-17(13)12-25)32(28,29)14-5-6-18-19(9-14)31-8-7-30-18/h1-6,9,11,20H,7-8,10,12,23H2/t20-/m1/s1
InChIKeyQTANVRIUNFWFLR-HXUWFJFHSA-N
MW458.47 g/mol
LogP1.57
Rot. Bonds4

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

(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 156875691) has the molecular formula C21H19FN4O5S and a molecular weight of 458.47 g/mol. Its IUPAC name is (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
PubChem CID156875691
Molecular FormulaC21H19FN4O5S
Molecular Weight458.47 g/mol
Exact Mass458.11
IUPAC Name(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
SMILESN[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)nc2C1)c1ccccc1F
InChIInChI=1S/C21H19FN4O5S/c22-16-4-2-1-3-15(16)20(23)21(27)25-10-13-11-26(24-17(13)12-25)32(28,29)14-5-6-18-19(9-14)31-8-7-30-18/h1-6,9,11,20H,7-8,10,12,23H2/t20-/m1/s1
InChIKeyQTANVRIUNFWFLR-HXUWFJFHSA-N
XLogP1.57
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-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 (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone (CID 156875691) is (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone is N[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc4c(c3)OCCO4)nc2C1)c1ccccc1F.
What is the InChIKey of (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is QTANVRIUNFWFLR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19FN4O5S/c22-16-4-2-1-3-15(16)20(23)21(27)25-10-13-11-26(24-17(13)12-25)32(28,29)14-5-6-18-19(9-14)31-8-7-30-18/h1-6,9,11,20H,7-8,10,12,23H2/t20-/m1/s1.
What are the key properties of (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 458.47 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 156875691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).