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

C18H18F6N4O3S — CID 118613771

IUPAC(2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)c(F)cc3F)O[C@@H]1C(F)(F)F)C2
InChIInChI=1S/C18H18F6N4O3S/c1-32(29,30)28-6-8-5-27(7-14(8)26-28)15-4-13(25)16(31-17(15)18(22,23)24)9-2-11(20)12(21)3-10(9)19/h2-3,6,13,15-17H,4-5,7,25H2,1H3/t13-,15+,16+,17-/m0/s1
InChIKeyNIVAGONUJKAVTN-SVGFKBNWSA-N
MW484.42 g/mol
LogP2.21
Rot. Bonds3

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

(2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine (PubChem CID 118613771) has the molecular formula C18H18F6N4O3S and a molecular weight of 484.42 g/mol. Its IUPAC name is (2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
PubChem CID118613771
Molecular FormulaC18H18F6N4O3S
Molecular Weight484.42 g/mol
Exact Mass484.10
IUPAC Name(2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)c(F)cc3F)O[C@@H]1C(F)(F)F)C2
InChIInChI=1S/C18H18F6N4O3S/c1-32(29,30)28-6-8-5-27(7-14(8)26-28)15-4-13(25)16(31-17(15)18(22,23)24)9-2-11(20)12(21)3-10(9)19/h2-3,6,13,15-17H,4-5,7,25H2,1H3/t13-,15+,16+,17-/m0/s1
InChIKeyNIVAGONUJKAVTN-SVGFKBNWSA-N
XLogP2.21
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The IUPAC name of (2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine (CID 118613771) is (2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine is CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)c(F)cc3F)O[C@@H]1C(F)(F)F)C2.
What is the InChIKey of (2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The InChIKey is NIVAGONUJKAVTN-SVGFKBNWSA-N. The full InChI is InChI=1S/C18H18F6N4O3S/c1-32(29,30)28-6-8-5-27(7-14(8)26-28)15-4-13(25)16(31-17(15)18(22,23)24)9-2-11(20)12(21)3-10(9)19/h2-3,6,13,15-17H,4-5,7,25H2,1H3/t13-,15+,16+,17-/m0/s1.
What are the key properties of (2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
(2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine has a molecular weight of 484.42 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-6-(trifluoromethyl)-2-(2,4,5-trifluorophenyl)oxan-3-amine is sourced from PubChem (CID 118613771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).