(2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine

C22H22F2N4O3S — CID 127035754

IUPAC(2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3[nH]nc(S(=O)(=O)c4ccccc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H22F2N4O3S/c23-13-6-7-18(24)16(8-13)21-19(25)9-14(12-31-21)28-10-17-20(11-28)26-27-22(17)32(29,30)15-4-2-1-3-5-15/h1-8,14,19,21H,9-12,25H2,(H,26,27)/t14-,19+,21-/m1/s1
InChIKeyJLYGGWGXGVTQHE-XWRIVVANSA-N
MW460.51 g/mol
LogP2.69
Rot. Bonds4

About (2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine

(2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine (PubChem CID 127035754) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is (2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
PubChem CID127035754
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name(2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3[nH]nc(S(=O)(=O)c4ccccc4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H22F2N4O3S/c23-13-6-7-18(24)16(8-13)21-19(25)9-14(12-31-21)28-10-17-20(11-28)26-27-22(17)32(29,30)15-4-2-1-3-5-15/h1-8,14,19,21H,9-12,25H2,(H,26,27)/t14-,19+,21-/m1/s1
InChIKeyJLYGGWGXGVTQHE-XWRIVVANSA-N
XLogP2.69
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]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-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine (CID 127035754) is (2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine is N[C@H]1C[C@@H](N2Cc3[nH]nc(S(=O)(=O)c4ccccc4)c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
The InChIKey is JLYGGWGXGVTQHE-XWRIVVANSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c23-13-6-7-18(24)16(8-13)21-19(25)9-14(12-31-21)28-10-17-20(11-28)26-27-22(17)32(29,30)15-4-2-1-3-5-15/h1-8,14,19,21H,9-12,25H2,(H,26,27)/t14-,19+,21-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine?
(2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine has a molecular weight of 460.51 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[3-(benzenesulfonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-(2,5-difluorophenyl)oxan-3-amine is sourced from PubChem (CID 127035754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).