(3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine

C16H17F3N4S — CID 53374925

IUPAC(3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CSC1c1cc(F)cc(F)c1F
InChIInChI=1S/C16H17F3N4S/c17-9-1-11(15(19)12(18)2-9)16-13(20)3-10(7-24-16)23-5-8-4-21-22-14(8)6-23/h1-2,4,10,13,16H,3,5-7,20H2,(H,21,22)/t10-,13+,16?/m1/s1
InChIKeyWDHNQFQQTBUVHA-QWWHPRRQSA-N
MW354.40 g/mol
LogP2.72
Rot. Bonds2

About (3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine

(3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine (PubChem CID 53374925) has the molecular formula C16H17F3N4S and a molecular weight of 354.40 g/mol. Its IUPAC name is (3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine.

Molecular Properties

Compound Name(3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine
PubChem CID53374925
Molecular FormulaC16H17F3N4S
Molecular Weight354.40 g/mol
Exact Mass354.11
IUPAC Name(3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CSC1c1cc(F)cc(F)c1F
InChIInChI=1S/C16H17F3N4S/c17-9-1-11(15(19)12(18)2-9)16-13(20)3-10(7-24-16)23-5-8-4-21-22-14(8)6-23/h1-2,4,10,13,16H,3,5-7,20H2,(H,21,22)/t10-,13+,16?/m1/s1
InChIKeyWDHNQFQQTBUVHA-QWWHPRRQSA-N
XLogP2.72
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine?
The IUPAC name of (3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine (CID 53374925) is (3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine.
What is the SMILES notation for (3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine?
The canonical SMILES for (3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine is N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CSC1c1cc(F)cc(F)c1F.
What is the InChIKey of (3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine?
The InChIKey is WDHNQFQQTBUVHA-QWWHPRRQSA-N. The full InChI is InChI=1S/C16H17F3N4S/c17-9-1-11(15(19)12(18)2-9)16-13(20)3-10(7-24-16)23-5-8-4-21-22-14(8)6-23/h1-2,4,10,13,16H,3,5-7,20H2,(H,21,22)/t10-,13+,16?/m1/s1.
What are the key properties of (3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine?
(3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine has a molecular weight of 354.40 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,3,5-trifluorophenyl)thian-3-amine is sourced from PubChem (CID 53374925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).