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

C19H23F2N5O4S — CID 130288752

IUPAC1-[[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
SMILESN[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)N4CC(O)C4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H23F2N5O4S/c20-12-1-2-16(21)15(3-12)19-17(22)4-13(10-30-19)24-5-11-6-26(23-18(11)9-24)31(28,29)25-7-14(27)8-25/h1-3,6,13-14,17,19,27H,4-5,7-10,22H2/t13-,17+,19-/m1/s1
InChIKeyYGMUZIORXIRSSR-XVGQJIODSA-N
MW455.49 g/mol
LogP0.10
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]azetidin-3-ol

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 (PubChem CID 130288752) has the molecular formula C19H23F2N5O4S and a molecular weight of 455.49 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]azetidin-3-ol.

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]azetidin-3-ol
PubChem CID130288752
Molecular FormulaC19H23F2N5O4S
Molecular Weight455.49 g/mol
Exact Mass455.14
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]azetidin-3-ol
SMILESN[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)N4CC(O)C4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H23F2N5O4S/c20-12-1-2-16(21)15(3-12)19-17(22)4-13(10-30-19)24-5-11-6-26(23-18(11)9-24)31(28,29)25-7-14(27)8-25/h1-3,6,13-14,17,19,27H,4-5,7-10,22H2/t13-,17+,19-/m1/s1
InChIKeyYGMUZIORXIRSSR-XVGQJIODSA-N
XLogP0.10
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 50.10
H-Bond Donors ≤ 52
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]azetidin-3-ol with MolForge

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Related Compounds

(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 124583488
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
(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
(2R,3S)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 153265981
(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-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
CID 171342630
2-(2,5-difluorophenyl)-5-[5-(4-fluorophenyl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]oxan-3-amine
CID 123741205

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]azetidin-3-ol?
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]azetidin-3-ol (CID 130288752) 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]azetidin-3-ol.
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]azetidin-3-ol?
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]azetidin-3-ol is N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)N4CC(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]azetidin-3-ol?
The InChIKey is YGMUZIORXIRSSR-XVGQJIODSA-N. The full InChI is InChI=1S/C19H23F2N5O4S/c20-12-1-2-16(21)15(3-12)19-17(22)4-13(10-30-19)24-5-11-6-26(23-18(11)9-24)31(28,29)25-7-14(27)8-25/h1-3,6,13-14,17,19,27H,4-5,7-10,22H2/t13-,17+,19-/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]azetidin-3-ol?
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 has a molecular weight of 455.49 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 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]azetidin-3-ol is sourced from PubChem (CID 130288752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).