(3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine

C17H19F3N4O — CID 58986224

IUPAC(3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESCn1ncc2c1CN([C@@H]1COC(c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H19F3N4O/c1-23-16-7-24(6-9(16)5-22-23)10-2-15(21)17(25-8-10)11-3-13(19)14(20)4-12(11)18/h3-5,10,15,17H,2,6-8,21H2,1H3/t10-,15-,17?/m0/s1
InChIKeyXAAPKHXYQASBPA-DBTWHGCLSA-N
MW352.36 g/mol
LogP2.01
Rot. Bonds2

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

(3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine (PubChem CID 58986224) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is (3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine.

Molecular Properties

Compound Name(3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
PubChem CID58986224
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name(3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
SMILESCn1ncc2c1CN([C@@H]1COC(c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H19F3N4O/c1-23-16-7-24(6-9(16)5-22-23)10-2-15(21)17(25-8-10)11-3-13(19)14(20)4-12(11)18/h3-5,10,15,17H,2,6-8,21H2,1H3/t10-,15-,17?/m0/s1
InChIKeyXAAPKHXYQASBPA-DBTWHGCLSA-N
XLogP2.01
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The IUPAC name of (3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine (CID 58986224) is (3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine.
What is the SMILES notation for (3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The canonical SMILES for (3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine is Cn1ncc2c1CN([C@@H]1COC(c3cc(F)c(F)cc3F)[C@@H](N)C1)C2.
What is the InChIKey of (3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
The InChIKey is XAAPKHXYQASBPA-DBTWHGCLSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-23-16-7-24(6-9(16)5-22-23)10-2-15(21)17(25-8-10)11-3-13(19)14(20)4-12(11)18/h3-5,10,15,17H,2,6-8,21H2,1H3/t10-,15-,17?/m0/s1.
What are the key properties of (3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine?
(3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine has a molecular weight of 352.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine is sourced from PubChem (CID 58986224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).