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

C19H21F5N4O3S — CID 118613803

IUPAC(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
SMILESCCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2
InChIInChI=1S/C19H21F5N4O3S/c1-2-32(29,30)28-8-10-7-27(9-15(10)26-28)16-6-14(25)17(31-18(16)19(22,23)24)12-5-11(20)3-4-13(12)21/h3-5,8,14,16-18H,2,6-7,9,25H2,1H3/t14-,16+,17+,18-/m0/s1
InChIKeySJNWBSBKUSHYSX-HPBDAGMYSA-N
MW480.46 g/mol
LogP2.46
Rot. Bonds4

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

(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine (PubChem CID 118613803) has the molecular formula C19H21F5N4O3S and a molecular weight of 480.46 g/mol. Its IUPAC name is (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
PubChem CID118613803
Molecular FormulaC19H21F5N4O3S
Molecular Weight480.46 g/mol
Exact Mass480.13
IUPAC Name(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine
SMILESCCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2
InChIInChI=1S/C19H21F5N4O3S/c1-2-32(29,30)28-8-10-7-27(9-15(10)26-28)16-6-14(25)17(31-18(16)19(22,23)24)12-5-11(20)3-4-13(12)21/h3-5,8,14,16-18H,2,6-7,9,25H2,1H3/t14-,16+,17+,18-/m0/s1
InChIKeySJNWBSBKUSHYSX-HPBDAGMYSA-N
XLogP2.46
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine (CID 118613803) is (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine is CCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2.
What is the InChIKey of (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?
The InChIKey is SJNWBSBKUSHYSX-HPBDAGMYSA-N. The full InChI is InChI=1S/C19H21F5N4O3S/c1-2-32(29,30)28-8-10-7-27(9-15(10)26-28)16-6-14(25)17(31-18(16)19(22,23)24)12-5-11(20)3-4-13(12)21/h3-5,8,14,16-18H,2,6-7,9,25H2,1H3/t14-,16+,17+,18-/m0/s1.
What are the key properties of (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine?
(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine has a molecular weight of 480.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(2-ethylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)oxan-3-amine is sourced from PubChem (CID 118613803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).