(2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one

C22H18FN5O4S — CID 156875734

IUPAC(2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one
SMILESO=C([C@@H](CO)c1ncccc1F)N1Cc2cn(S(=O)(=O)c3ccc4ncccc4c3)nc2C1
InChIInChI=1S/C22H18FN5O4S/c23-18-4-2-8-25-21(18)17(13-29)22(30)27-10-15-11-28(26-20(15)12-27)33(31,32)16-5-6-19-14(9-16)3-1-7-24-19/h1-9,11,17,29H,10,12-13H2/t17-/m0/s1
InChIKeyWBRJJKLGQNRILC-KRWDZBQOSA-N
MW467.48 g/mol
LogP1.82
Rot. Bonds5

About (2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one

(2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one (PubChem CID 156875734) has the molecular formula C22H18FN5O4S and a molecular weight of 467.48 g/mol. Its IUPAC name is (2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one
PubChem CID156875734
Molecular FormulaC22H18FN5O4S
Molecular Weight467.48 g/mol
Exact Mass467.11
IUPAC Name(2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one
SMILESO=C([C@@H](CO)c1ncccc1F)N1Cc2cn(S(=O)(=O)c3ccc4ncccc4c3)nc2C1
InChIInChI=1S/C22H18FN5O4S/c23-18-4-2-8-25-21(18)17(13-29)22(30)27-10-15-11-28(26-20(15)12-27)33(31,32)16-5-6-19-14(9-16)3-1-7-24-19/h1-9,11,17,29H,10,12-13H2/t17-/m0/s1
InChIKeyWBRJJKLGQNRILC-KRWDZBQOSA-N
XLogP1.82
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(hydroxymethyl)-3-(methylideneamino)-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)but-3-en-1-one
CID 166782734
(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
1-[2-(1-benzofuran-5-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-fluorophenyl)-3-hydroxypropan-1-one
CID 166772783
2-(3-fluoro-2-pyridinyl)-2-hydroxy-1-[2-[(5-methoxy-2-pyridinyl)sulfonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 156875687
3-hydroxy-1-[2-(1-methylindazol-6-yl)sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylpropan-1-one
CID 166772726
(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
(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
(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
(2S)-1-[2-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-methyl-2-phenylpropan-1-one
CID 168755264
(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
1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-[2-(2-methoxyethoxy)phenyl]propan-1-one
CID 164872249
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one?
The IUPAC name of (2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one (CID 156875734) is (2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one?
The canonical SMILES for (2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one is O=C([C@@H](CO)c1ncccc1F)N1Cc2cn(S(=O)(=O)c3ccc4ncccc4c3)nc2C1.
What is the InChIKey of (2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one?
The InChIKey is WBRJJKLGQNRILC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18FN5O4S/c23-18-4-2-8-25-21(18)17(13-29)22(30)27-10-15-11-28(26-20(15)12-27)33(31,32)16-5-6-19-14(9-16)3-1-7-24-19/h1-9,11,17,29H,10,12-13H2/t17-/m0/s1.
What are the key properties of (2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one?
(2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one has a molecular weight of 467.48 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-(2-quinolin-6-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)propan-1-one is sourced from PubChem (CID 156875734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).