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

C20H17F3N4O4S — CID 156875889

IUPAC(2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone
SMILESN[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1)c1cccc(F)c1
InChIInChI=1S/C20H17F3N4O4S/c21-14-3-1-2-12(8-14)18(24)19(28)26-9-13-10-27(25-17(13)11-26)32(29,30)16-6-4-15(5-7-16)31-20(22)23/h1-8,10,18,20H,9,11,24H2/t18-/m1/s1
InChIKeyTXVQIUFXXAWJJP-GOSISDBHSA-N
MW466.44 g/mol
LogP2.40
Rot. Bonds6

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

(2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 156875889) has the molecular formula C20H17F3N4O4S and a molecular weight of 466.44 g/mol. Its IUPAC name is (2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name(2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone
PubChem CID156875889
Molecular FormulaC20H17F3N4O4S
Molecular Weight466.44 g/mol
Exact Mass466.09
IUPAC Name(2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone
SMILESN[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1)c1cccc(F)c1
InChIInChI=1S/C20H17F3N4O4S/c21-14-3-1-2-12(8-14)18(24)19(28)26-9-13-10-27(25-17(13)11-26)32(29,30)16-6-4-15(5-7-16)31-20(22)23/h1-8,10,18,20H,9,11,24H2/t18-/m1/s1
InChIKeyTXVQIUFXXAWJJP-GOSISDBHSA-N
XLogP2.40
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-2-(4-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 166772723
N-[(1S)-2-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-oxo-1-phenylethyl]formamide
CID 156876008
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,3R)-2-(2-chlorophenyl)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxybutan-1-one
CID 156875981
N-[(E,2R)-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-methyl-1-oxopent-3-en-2-yl]formamide
CID 166782782
2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 156875780
2-[4-(difluoromethoxy)phenyl]sulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole;hydrochloride
CID 156876013
1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 166772783
3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one
CID 166772726
(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
(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one
CID 164931947
(2S)-2-amino-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 66512368

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of (2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone (CID 156875889) is (2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for (2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for (2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone is N[C@@H](C(=O)N1Cc2cn(S(=O)(=O)c3ccc(OC(F)F)cc3)nc2C1)c1cccc(F)c1.
What is the InChIKey of (2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is TXVQIUFXXAWJJP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17F3N4O4S/c21-14-3-1-2-12(8-14)18(24)19(28)26-9-13-10-27(25-17(13)11-26)32(29,30)16-6-4-15(5-7-16)31-20(22)23/h1-8,10,18,20H,9,11,24H2/t18-/m1/s1.
What are the key properties of (2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone?
(2R)-2-amino-1-[2-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 466.44 g/mol, XLogP of 2.40, 6 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-[4-(difluoromethoxy)phenyl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 156875889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).