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

C19H17F3N4O3S — CID 178131589

IUPAC(2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile
SMILESCOC[C@@H]1C[C@@H](N2Cc3sc(-c4ccccc4OC(F)(F)F)nc3C2=O)CN1C#N
InChIInChI=1S/C19H17F3N4O3S/c1-28-9-12-6-11(7-25(12)10-23)26-8-15-16(18(26)27)24-17(30-15)13-4-2-3-5-14(13)29-19(20,21)22/h2-5,11-12H,6-9H2,1H3/t11-,12+/m1/s1
InChIKeyDUYNETOLIPTSSP-NEPJUHHUSA-N
MW438.43 g/mol
LogP3.23
Rot. Bonds5

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

(2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 178131589) has the molecular formula C19H17F3N4O3S and a molecular weight of 438.43 g/mol. Its IUPAC name is (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID178131589
Molecular FormulaC19H17F3N4O3S
Molecular Weight438.43 g/mol
Exact Mass438.10
IUPAC Name(2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile
SMILESCOC[C@@H]1C[C@@H](N2Cc3sc(-c4ccccc4OC(F)(F)F)nc3C2=O)CN1C#N
InChIInChI=1S/C19H17F3N4O3S/c1-28-9-12-6-11(7-25(12)10-23)26-8-15-16(18(26)27)24-17(30-15)13-4-2-3-5-14(13)29-19(20,21)22/h2-5,11-12H,6-9H2,1H3/t11-,12+/m1/s1
InChIKeyDUYNETOLIPTSSP-NEPJUHHUSA-N
XLogP3.23
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile (CID 178131589) is (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile is COC[C@@H]1C[C@@H](N2Cc3sc(-c4ccccc4OC(F)(F)F)nc3C2=O)CN1C#N.
What is the InChIKey of (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is DUYNETOLIPTSSP-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H17F3N4O3S/c1-28-9-12-6-11(7-25(12)10-23)26-8-15-16(18(26)27)24-17(30-15)13-4-2-3-5-14(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-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile?
(2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-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-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 178131589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).