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

C20H24F4N4S — CID 70937924

IUPAC(3S,5R)-5-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,5-trifluorophenyl)thian-3-amine
SMILESCC(C)(F)Cn1cc2c(n1)CN([C@H]1CSC(c3cc(F)cc(F)c3F)[C@@H](N)C1)C2
InChIInChI=1S/C20H24F4N4S/c1-20(2,24)10-28-7-11-6-27(8-17(11)26-28)13-5-16(25)19(29-9-13)14-3-12(21)4-15(22)18(14)23/h3-4,7,13,16,19H,5-6,8-10,25H2,1-2H3/t13-,16+,19?/m1/s1
InChIKeyIDLIQEJCGVBGJI-MSJIKYQXSA-N
MW428.50 g/mol
LogP3.94
Rot. Bonds4

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

(3S,5R)-5-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,5-trifluorophenyl)thian-3-amine (PubChem CID 70937924) has the molecular formula C20H24F4N4S and a molecular weight of 428.50 g/mol. Its IUPAC name is (3S,5R)-5-[2-(2-fluoro-2-methylpropyl)-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-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,5-trifluorophenyl)thian-3-amine
PubChem CID70937924
Molecular FormulaC20H24F4N4S
Molecular Weight428.50 g/mol
Exact Mass428.17
IUPAC Name(3S,5R)-5-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,5-trifluorophenyl)thian-3-amine
SMILESCC(C)(F)Cn1cc2c(n1)CN([C@H]1CSC(c3cc(F)cc(F)c3F)[C@@H](N)C1)C2
InChIInChI=1S/C20H24F4N4S/c1-20(2,24)10-28-7-11-6-27(8-17(11)26-28)13-5-16(25)19(29-9-13)14-3-12(21)4-15(22)18(14)23/h3-4,7,13,16,19H,5-6,8-10,25H2,1-2H3/t13-,16+,19?/m1/s1
InChIKeyIDLIQEJCGVBGJI-MSJIKYQXSA-N
XLogP3.94
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.94
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,5R)-5-[2-(2-fluoro-2-methylpropyl)-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-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,5-trifluorophenyl)thian-3-amine (CID 70937924) is (3S,5R)-5-[2-(2-fluoro-2-methylpropyl)-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-(2-fluoro-2-methylpropyl)-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-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,5-trifluorophenyl)thian-3-amine is CC(C)(F)Cn1cc2c(n1)CN([C@H]1CSC(c3cc(F)cc(F)c3F)[C@@H](N)C1)C2.
What is the InChIKey of (3S,5R)-5-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,5-trifluorophenyl)thian-3-amine?
The InChIKey is IDLIQEJCGVBGJI-MSJIKYQXSA-N. The full InChI is InChI=1S/C20H24F4N4S/c1-20(2,24)10-28-7-11-6-27(8-17(11)26-28)13-5-16(25)19(29-9-13)14-3-12(21)4-15(22)18(14)23/h3-4,7,13,16,19H,5-6,8-10,25H2,1-2H3/t13-,16+,19?/m1/s1.
What are the key properties of (3S,5R)-5-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,5-trifluorophenyl)thian-3-amine?
(3S,5R)-5-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,5-trifluorophenyl)thian-3-amine has a molecular weight of 428.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2,3,5-trifluorophenyl)thian-3-amine is sourced from PubChem (CID 70937924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).