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

C19H17F3N4O3S — CID 178131640

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

(2S,4R)-2-(methoxymethyl)-4-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 178131640) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is (2S,4R)-2-(methoxymethyl)-4-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

• Compound Name: (2S,4R)-2-(methoxymethyl)-4-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile
• PubChem CID: 178131640
• Molecular Formula: C19H17F3N4O3S
• Molecular Weight: 438.43 g/mol
• Exact Mass: 438.10
• IUPAC Name: (2S,4R)-2-(methoxymethyl)-4-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile
• SMILES: COC[C@@H]1C[C@@H](N2Cc3nc(-c4ccccc4OC(F)(F)F)sc3C2=O)CN1C#N
• InChI: InChI=1S/C19H17F3N4O3S/c1-28-9-12-6-11(7-25(12)10-23)26-8-14-16(18(26)27)30-17(24-14)13-4-2-3-5-15(13)29-19(20,21)22/h2-5,11-12H,6-9H2,1H3/t11-,12+/m1/s1
• InChIKey: HLKKJRHNUVTMGD-NEPJUHHUSA-N
• XLogP: 3.23
• TPSA: 78.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.43
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(methoxymethyl)-4-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile?

The IUPAC name of (2S,4R)-2-(methoxymethyl)-4-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile (CID 178131640) is (2S,4R)-2-(methoxymethyl)-4-[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 (2S,4R)-2-(methoxymethyl)-4-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile?

The canonical SMILES for (2S,4R)-2-(methoxymethyl)-4-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile is COC[C@@H]1C[C@@H](N2Cc3nc(-c4ccccc4OC(F)(F)F)sc3C2=O)CN1C#N.

What is the InChIKey of (2S,4R)-2-(methoxymethyl)-4-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile?

The InChIKey is HLKKJRHNUVTMGD-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c1-28-9-12-6-11(7-25(12)10-23)26-8-14-16(18(26)27)30-17(24-14)13-4-2-3-5-15(13)29-19(20,21)22/h2-5,11-12H,6-9H2,1H3/t11-,12+/m1/s1.

What are the key properties of (2S,4R)-2-(methoxymethyl)-4-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile?

(2S,4R)-2-(methoxymethyl)-4-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 438.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-(methoxymethyl)-4-[6-oxo-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 178131640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).