5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one

C17H16F3N3O2S — CID 178131613

IUPAC5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
SMILESC[C@H]1NCC[C@H]1N1Cc2nc(-c3ccccc3OC(F)(F)F)sc2C1=O
InChIInChI=1S/C17H16F3N3O2S/c1-9-12(6-7-21-9)23-8-11-14(16(23)24)26-15(22-11)10-4-2-3-5-13(10)25-17(18,19)20/h2-5,9,12,21H,6-8H2,1H3/t9-,12-/m1/s1
InChIKeyDTGMYTNICQOEKR-BXKDBHETSA-N
MW383.40 g/mol
LogP3.41
Rot. Bonds3

About 5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one

5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one (PubChem CID 178131613) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one.

Molecular Properties

Compound Name5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
PubChem CID178131613
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
SMILESC[C@H]1NCC[C@H]1N1Cc2nc(-c3ccccc3OC(F)(F)F)sc2C1=O
InChIInChI=1S/C17H16F3N3O2S/c1-9-12(6-7-21-9)23-8-11-14(16(23)24)26-15(22-11)10-4-2-3-5-13(10)25-17(18,19)20/h2-5,9,12,21H,6-8H2,1H3/t9-,12-/m1/s1
InChIKeyDTGMYTNICQOEKR-BXKDBHETSA-N
XLogP3.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
The IUPAC name of 5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one (CID 178131613) is 5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one.
What is the SMILES notation for 5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
The canonical SMILES for 5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one is C[C@H]1NCC[C@H]1N1Cc2nc(-c3ccccc3OC(F)(F)F)sc2C1=O.
What is the InChIKey of 5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
The InChIKey is DTGMYTNICQOEKR-BXKDBHETSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-9-12(6-7-21-9)23-8-11-14(16(23)24)26-15(22-11)10-4-2-3-5-13(10)25-17(18,19)20/h2-5,9,12,21H,6-8H2,1H3/t9-,12-/m1/s1.
What are the key properties of 5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one has a molecular weight of 383.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R)-2-methylpyrrolidin-3-yl]-2-[2-(trifluoromethoxy)phenyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one is sourced from PubChem (CID 178131613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).