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

C21H17FN4O4S — CID 156875727

IUPAC(2R)-2-amino-1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
SMILESN[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc4occc4c3)nc2C1)c1ccccc1F
InChIInChI=1S/C21H17FN4O4S/c22-17-4-2-1-3-16(17)20(23)21(27)25-10-14-11-26(24-18(14)12-25)31(28,29)15-5-6-19-13(9-15)7-8-30-19/h1-9,11,20H,10,12,23H2/t20-/m1/s1
InChIKeyDQWPURSUMBAIHD-HXUWFJFHSA-N
MW440.46 g/mol
LogP2.55
Rot. Bonds4

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

(2R)-2-amino-1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 156875727) has the molecular formula C21H17FN4O4S and a molecular weight of 440.46 g/mol. Its IUPAC name is (2R)-2-amino-1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name(2R)-2-amino-1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
PubChem CID156875727
Molecular FormulaC21H17FN4O4S
Molecular Weight440.46 g/mol
Exact Mass440.10
IUPAC Name(2R)-2-amino-1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
SMILESN[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc4occc4c3)nc2C1)c1ccccc1F
InChIInChI=1S/C21H17FN4O4S/c22-17-4-2-1-3-16(17)20(23)21(27)25-10-14-11-26(24-18(14)12-25)31(28,29)15-5-6-19-13(9-15)7-8-30-19/h1-9,11,20H,10,12,23H2/t20-/m1/s1
InChIKeyDQWPURSUMBAIHD-HXUWFJFHSA-N
XLogP2.55
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of (2R)-2-amino-1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone (CID 156875727) is (2R)-2-amino-1-[2-(1-benzofuran-5-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-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for (2R)-2-amino-1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone is N[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc4occc4c3)nc2C1)c1ccccc1F.
What is the InChIKey of (2R)-2-amino-1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is DQWPURSUMBAIHD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17FN4O4S/c22-17-4-2-1-3-16(17)20(23)21(27)25-10-14-11-26(24-18(14)12-25)31(28,29)15-5-6-19-13(9-15)7-8-30-19/h1-9,11,20H,10,12,23H2/t20-/m1/s1.
What are the key properties of (2R)-2-amino-1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
(2R)-2-amino-1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 440.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 156875727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).