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

C17H20F2N4O3S — CID 127035752

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESCS(=O)(=O)c1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H20F2N4O3S/c1-27(24,25)17-12-6-23(7-15(12)21-22-17)10-5-14(20)16(26-8-10)11-4-9(18)2-3-13(11)19/h2-4,10,14,16H,5-8,20H2,1H3,(H,21,22)/t10-,14+,16-/m1/s1
InChIKeyHROYAMOEBRTOCA-FUEDEBDSSA-N
MW398.44 g/mol
LogP1.26
Rot. Bonds3

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

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (PubChem CID 127035752) has the molecular formula C17H20F2N4O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
PubChem CID127035752
Molecular FormulaC17H20F2N4O3S
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESCS(=O)(=O)c1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H20F2N4O3S/c1-27(24,25)17-12-6-23(7-15(12)21-22-17)10-5-14(20)16(26-8-10)11-4-9(18)2-3-13(11)19/h2-4,10,14,16H,5-8,20H2,1H3,(H,21,22)/t10-,14+,16-/m1/s1
InChIKeyHROYAMOEBRTOCA-FUEDEBDSSA-N
XLogP1.26
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

Omarigliptin
CID 46209133
Cofrogliptin
CID 118613788
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-propan-2-ylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 127035242
(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
Desmethylsulfonyl-Omarigliptin
CID 24769723
(2R,3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 46209134
(2R,3S,5R)-5-(2-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 46209244
(2R,3S,5R)-5-(1-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 46209246
(2R,3S,5S)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 68845950
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 72722440
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-5-methyloxan-3-amine
CID 73051661
(2R,3S,5R)-5-(1-cyclopentylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 89488720

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (CID 127035752) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is CS(=O)(=O)c1n[nH]c2c1CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The InChIKey is HROYAMOEBRTOCA-FUEDEBDSSA-N. The full InChI is InChI=1S/C17H20F2N4O3S/c1-27(24,25)17-12-6-23(7-15(12)21-22-17)10-5-14(20)16(26-8-10)11-4-9(18)2-3-13(11)19/h2-4,10,14,16H,5-8,20H2,1H3,(H,21,22)/t10-,14+,16-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine has a molecular weight of 398.44 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(3-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 127035752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).