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

C17H19F3N4O3S — CID 59323602

IUPAC(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1COC(c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H19F3N4O3S/c1-28(25,26)24-6-9-5-23(7-16(9)22-24)10-2-15(21)17(27-8-10)11-3-13(19)14(20)4-12(11)18/h3-4,6,10,15,17H,2,5,7-8,21H2,1H3/t10-,15+,17?/m1/s1
InChIKeyMHALHPKVYBFTTL-FNQZTFSBSA-N
MW416.43 g/mol
LogP1.28
Rot. Bonds3

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

(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine (PubChem CID 59323602) has the molecular formula C17H19F3N4O3S and a molecular weight of 416.43 g/mol. Its IUPAC name is (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
PubChem CID59323602
Molecular FormulaC17H19F3N4O3S
Molecular Weight416.43 g/mol
Exact Mass416.11
IUPAC Name(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1COC(c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H19F3N4O3S/c1-28(25,26)24-6-9-5-23(7-16(9)22-24)10-2-15(21)17(27-8-10)11-3-13(19)14(20)4-12(11)18/h3-4,6,10,15,17H,2,5,7-8,21H2,1H3/t10-,15+,17?/m1/s1
InChIKeyMHALHPKVYBFTTL-FNQZTFSBSA-N
XLogP1.28
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.28
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 (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The IUPAC name of (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine (CID 59323602) is (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine.
What is the SMILES notation for (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The canonical SMILES for (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine is CS(=O)(=O)n1cc2c(n1)CN([C@H]1COC(c3cc(F)c(F)cc3F)[C@@H](N)C1)C2.
What is the InChIKey of (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The InChIKey is MHALHPKVYBFTTL-FNQZTFSBSA-N. The full InChI is InChI=1S/C17H19F3N4O3S/c1-28(25,26)24-6-9-5-23(7-16(9)22-24)10-2-15(21)17(27-8-10)11-3-13(19)14(20)4-12(11)18/h3-4,6,10,15,17H,2,5,7-8,21H2,1H3/t10-,15+,17?/m1/s1.
What are the key properties of (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine has a molecular weight of 416.43 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine is sourced from PubChem (CID 59323602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).