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

C17H19F3N4O2S2 — CID 70937923

IUPAC(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1CSC(c3cc(F)cc(F)c3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H19F3N4O2S2/c1-28(25,26)24-6-9-5-23(7-15(9)22-24)11-4-14(21)17(27-8-11)12-2-10(18)3-13(19)16(12)20/h2-3,6,11,14,17H,4-5,7-8,21H2,1H3/t11-,14+,17?/m1/s1
InChIKeyWOAQTPZMMMSKNP-JJNQEZICSA-N
MW432.49 g/mol
LogP2.00
Rot. Bonds3

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

(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine (PubChem CID 70937923) has the molecular formula C17H19F3N4O2S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine.

Molecular Properties

Compound Name(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine
PubChem CID70937923
Molecular FormulaC17H19F3N4O2S2
Molecular Weight432.49 g/mol
Exact Mass432.09
IUPAC Name(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1CSC(c3cc(F)cc(F)c3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H19F3N4O2S2/c1-28(25,26)24-6-9-5-23(7-15(9)22-24)11-4-14(21)17(27-8-11)12-2-10(18)3-13(19)16(12)20/h2-3,6,11,14,17H,4-5,7-8,21H2,1H3/t11-,14+,17?/m1/s1
InChIKeyWOAQTPZMMMSKNP-JJNQEZICSA-N
XLogP2.00
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.00
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-(2,3,5-trifluorophenyl)thian-3-amine?
The IUPAC name of (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine (CID 70937923) is (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine.
What is the SMILES notation for (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine?
The canonical SMILES for (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine is CS(=O)(=O)n1cc2c(n1)CN([C@H]1CSC(c3cc(F)cc(F)c3F)[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-(2,3,5-trifluorophenyl)thian-3-amine?
The InChIKey is WOAQTPZMMMSKNP-JJNQEZICSA-N. The full InChI is InChI=1S/C17H19F3N4O2S2/c1-28(25,26)24-6-9-5-23(7-15(9)22-24)11-4-14(21)17(27-8-11)12-2-10(18)3-13(19)16(12)20/h2-3,6,11,14,17H,4-5,7-8,21H2,1H3/t11-,14+,17?/m1/s1.
What are the key properties of (3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine?
(3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine has a molecular weight of 432.49 g/mol, XLogP of 2.00, 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-(2,3,5-trifluorophenyl)thian-3-amine is sourced from PubChem (CID 70937923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).