(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine

C17H17F5N4O3S — CID 171342630

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C(F)(F)F)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H17F5N4O3S/c18-10-1-2-13(19)12(3-10)16-14(23)4-11(8-29-16)25-6-9-5-24-26(15(9)7-25)30(27,28)17(20,21)22/h1-3,5,11,14,16H,4,6-8,23H2/t11-,14+,16-/m1/s1
InChIKeyKHGDWAXLKTXTMG-DIOULYMOSA-N
MW452.41 g/mol
LogP2.03
Rot. Bonds3

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine (PubChem CID 171342630) has the molecular formula C17H17F5N4O3S and a molecular weight of 452.41 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
PubChem CID171342630
Molecular FormulaC17H17F5N4O3S
Molecular Weight452.41 g/mol
Exact Mass452.09
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C(F)(F)F)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C17H17F5N4O3S/c18-10-1-2-13(19)12(3-10)16-14(23)4-11(8-29-16)25-6-9-5-24-26(15(9)7-25)30(27,28)17(20,21)22/h1-3,5,11,14,16H,4,6-8,23H2/t11-,14+,16-/m1/s1
InChIKeyKHGDWAXLKTXTMG-DIOULYMOSA-N
XLogP2.03
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 124583488
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine;dihydrochloride
CID 25205613
(2R,3S)-2-(2,5-difluorophenyl)-5-[2-(trideuteriomethylsulfonyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
CID 162641318
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,5R,6R)-2-(2,5-difluorophenyl)-6-methyl-5-(1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 144979130
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
(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
2-[5-[(3R,5S)-5-amino-6-(2,4,5-trifluorophenyl)oxan-3-yl]-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]acetamide
CID 67964995
(3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 58986224

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine (CID 171342630) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine is N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C(F)(F)F)c3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
The InChIKey is KHGDWAXLKTXTMG-DIOULYMOSA-N. The full InChI is InChI=1S/C17H17F5N4O3S/c18-10-1-2-13(19)12(3-10)16-14(23)4-11(8-29-16)25-6-9-5-24-26(15(9)7-25)30(27,28)17(20,21)22/h1-3,5,11,14,16H,4,6-8,23H2/t11-,14+,16-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine has a molecular weight of 452.41 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-[1-(trifluoromethylsulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]oxan-3-amine is sourced from PubChem (CID 171342630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).