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

C21H20FN5O4S — CID 156876021

IUPAC(2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-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)NCCO4)nc2C1)c1ccccc1F
InChIInChI=1S/C21H20FN5O4S/c22-16-4-2-1-3-15(16)20(23)21(28)26-10-13-11-27(25-18(13)12-26)32(29,30)14-5-6-19-17(9-14)24-7-8-31-19/h1-6,9,11,20,24H,7-8,10,12,23H2/t20-/m1/s1
InChIKeyGQVWMRWDWPTRBK-HXUWFJFHSA-N
MW457.49 g/mol
LogP1.61
Rot. Bonds4

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

(2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 156876021) has the molecular formula C21H20FN5O4S and a molecular weight of 457.49 g/mol. Its IUPAC name is (2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name(2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
PubChem CID156876021
Molecular FormulaC21H20FN5O4S
Molecular Weight457.49 g/mol
Exact Mass457.12
IUPAC Name(2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-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)NCCO4)nc2C1)c1ccccc1F
InChIInChI=1S/C21H20FN5O4S/c22-16-4-2-1-3-15(16)20(23)21(28)26-10-13-11-27(25-18(13)12-26)32(29,30)14-5-6-19-17(9-14)24-7-8-31-19/h1-6,9,11,20,24H,7-8,10,12,23H2/t20-/m1/s1
InChIKeyGQVWMRWDWPTRBK-HXUWFJFHSA-N
XLogP1.61
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone with MolForge

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Related Compounds

2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone
CID 166772778
1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 166772783
(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 156875806
(2S)-2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 156875978
2-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 156875728
(2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone
CID 156875889
N-[(1R)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-1-(2-fluorophenyl)-2-oxoethyl]formamide
CID 156875945
(2R)-1-[2-[1-(2-fluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 164872061
2-amino-2-(4-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 166772723
[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-phenylmorpholin-3-yl)methanone
CID 156875997
(2R)-5-amino-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpentan-1-one
CID 156876015
1-[5-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 137488697

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of (2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone (CID 156876021) is (2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-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-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for (2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-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)NCCO4)nc2C1)c1ccccc1F.
What is the InChIKey of (2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is GQVWMRWDWPTRBK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20FN5O4S/c22-16-4-2-1-3-15(16)20(23)21(28)26-10-13-11-27(25-18(13)12-26)32(29,30)14-5-6-19-17(9-14)24-7-8-31-19/h1-6,9,11,20,24H,7-8,10,12,23H2/t20-/m1/s1.
What are the key properties of (2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone?
(2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 457.49 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 156876021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).