(2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile

C18H15F3N4O2S — CID 178131600

IUPAC(2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile
SMILESC[C@@H]1[C@H](N2Cc3nc(-c4ccccc4OC(F)(F)F)sc3C2=O)CCN1C#N
InChIInChI=1S/C18H15F3N4O2S/c1-10-13(6-7-24(10)9-22)25-8-12-15(17(25)26)28-16(23-12)11-4-2-3-5-14(11)27-18(19,20)21/h2-5,10,13H,6-8H2,1H3/t10-,13-/m1/s1
InChIKeyZBHHUOPJHDOBQE-ZWNOBZJWSA-N
MW408.41 g/mol
LogP3.61
Rot. Bonds3

About (2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile

(2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 178131600) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is (2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID178131600
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name(2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile
SMILESC[C@@H]1[C@H](N2Cc3nc(-c4ccccc4OC(F)(F)F)sc3C2=O)CCN1C#N
InChIInChI=1S/C18H15F3N4O2S/c1-10-13(6-7-24(10)9-22)25-8-12-15(17(25)26)28-16(23-12)11-4-2-3-5-14(11)27-18(19,20)21/h2-5,10,13H,6-8H2,1H3/t10-,13-/m1/s1
InChIKeyZBHHUOPJHDOBQE-ZWNOBZJWSA-N
XLogP3.61
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile (CID 178131600) is (2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile is C[C@@H]1[C@H](N2Cc3nc(-c4ccccc4OC(F)(F)F)sc3C2=O)CCN1C#N.
What is the InChIKey of (2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is ZBHHUOPJHDOBQE-ZWNOBZJWSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-10-13(6-7-24(10)9-22)25-8-12-15(17(25)26)28-16(23-12)11-4-2-3-5-14(11)27-18(19,20)21/h2-5,10,13H,6-8H2,1H3/t10-,13-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile?
(2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 408.41 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-3-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 178131600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).