(2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine

C21H26F2N4O3S — CID 46209244

IUPAC(2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C21H26F2N4O3S/c22-14-5-6-18(23)17(7-14)21-19(24)8-15(12-30-21)26-9-13-10-27(25-20(13)11-26)31(28,29)16-3-1-2-4-16/h5-7,10,15-16,19,21H,1-4,8-9,11-12,24H2/t15-,19+,21-/m1/s1
InChIKeyWWEJERVWWLOAPT-MFMILTCTSA-N
MW452.53 g/mol
LogP2.45
Rot. Bonds4

About (2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine

(2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine (PubChem CID 46209244) has the molecular formula C21H26F2N4O3S and a molecular weight of 452.53 g/mol. Its IUPAC name is (2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
PubChem CID46209244
Molecular FormulaC21H26F2N4O3S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Name(2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C21H26F2N4O3S/c22-14-5-6-18(23)17(7-14)21-19(24)8-15(12-30-21)26-9-13-10-27(25-20(13)11-26)31(28,29)16-3-1-2-4-16/h5-7,10,15-16,19,21H,1-4,8-9,11-12,24H2/t15-,19+,21-/m1/s1
InChIKeyWWEJERVWWLOAPT-MFMILTCTSA-N
XLogP2.45
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine (CID 46209244) is (2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine is N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
The InChIKey is WWEJERVWWLOAPT-MFMILTCTSA-N. The full InChI is InChI=1S/C21H26F2N4O3S/c22-14-5-6-18(23)17(7-14)21-19(24)8-15(12-30-21)26-9-13-10-27(25-20(13)11-26)31(28,29)16-3-1-2-4-16/h5-7,10,15-16,19,21H,1-4,8-9,11-12,24H2/t15-,19+,21-/m1/s1.
What are the key properties of (2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine?
(2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine has a molecular weight of 452.53 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine is sourced from PubChem (CID 46209244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).