1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one

C21H25F2N5O4S — CID 130289051

IUPAC1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one
SMILESN[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)N4CCCC(=O)C4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C21H25F2N5O4S/c22-14-3-4-18(23)17(6-14)21-19(24)7-15(12-32-21)26-8-13-9-28(25-20(13)11-26)33(30,31)27-5-1-2-16(29)10-27/h3-4,6,9,15,19,21H,1-2,5,7-8,10-12,24H2/t15-,19+,21-/m1/s1
InChIKeyZFWPESFOMHKZEW-MFMILTCTSA-N
MW481.53 g/mol
LogP1.09
Rot. Bonds4

About 1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one

1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one (PubChem CID 130289051) has the molecular formula C21H25F2N5O4S and a molecular weight of 481.53 g/mol. Its IUPAC name is 1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one.

Molecular Properties

Compound Name1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one
PubChem CID130289051
Molecular FormulaC21H25F2N5O4S
Molecular Weight481.53 g/mol
Exact Mass481.16
IUPAC Name1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one
SMILESN[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)N4CCCC(=O)C4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C21H25F2N5O4S/c22-14-3-4-18(23)17(6-14)21-19(24)7-15(12-32-21)26-8-13-9-28(25-20(13)11-26)33(30,31)27-5-1-2-16(29)10-27/h3-4,6,9,15,19,21H,1-2,5,7-8,10-12,24H2/t15-,19+,21-/m1/s1
InChIKeyZFWPESFOMHKZEW-MFMILTCTSA-N
XLogP1.09
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one with MolForge

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Related Compounds

1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]azetidin-3-ol
CID 130288752
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 124583488
(2R,3S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 153265981
(2R,3S)-2-(2,5-difluorophenyl)-5-[2-(trideuteriomethylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
CID 162641318
5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-2-sulfonamide
CID 141473644
(2S)-3-[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-1,1,1-trifluoropropan-2-ol
CID 67964954
(3S)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 129045742
(2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
CID 144959243
(2R)-2-(2,5-difluorophenyl)-5-[2-(4-methylsulfanylpiperazin-1-yl)sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
CID 144959245
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1-ethylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 171345845
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(1,4,7-triazatricyclo[6.3.0.02,6]undeca-2(6),7-dien-4-yl)oxan-3-amine
CID 118614049
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
CID 171342630

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one?
The IUPAC name of 1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one (CID 130289051) is 1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one.
What is the SMILES notation for 1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one?
The canonical SMILES for 1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one is N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)N4CCCC(=O)C4)nc3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of 1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one?
The InChIKey is ZFWPESFOMHKZEW-MFMILTCTSA-N. The full InChI is InChI=1S/C21H25F2N5O4S/c22-14-3-4-18(23)17(6-14)21-19(24)7-15(12-32-21)26-8-13-9-28(25-20(13)11-26)33(30,31)27-5-1-2-16(29)10-27/h3-4,6,9,15,19,21H,1-2,5,7-8,10-12,24H2/t15-,19+,21-/m1/s1.
What are the key properties of 1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one?
1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one has a molecular weight of 481.53 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]sulfonyl]piperidin-3-one is sourced from PubChem (CID 130289051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).