(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C18H22F3N3O5S — CID 127023889

IUPAC(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)[C@H]4CCCO4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O3S.C2HF3O2/c1-10-17-12(9-23-10)7-18-5-11-6-19(8-13(11)15(18)20)16(21)14-3-2-4-22-14;3-2(4,5)1(6)7/h9,11,13-14H,2-8H2,1H3;(H,6,7)/t11-,13+,14-;/m1./s1
InChIKeyPUTHCTYTKYADEU-UNZLNSEESA-N
MW449.45 g/mol
LogP1.68
Rot. Bonds3

About (3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127023889) has the molecular formula C18H22F3N3O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is (3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127023889
Molecular FormulaC18H22F3N3O5S
Molecular Weight449.45 g/mol
Exact Mass449.12
IUPAC Name(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C[C@@H]3CN(C(=O)[C@H]4CCCO4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O3S.C2HF3O2/c1-10-17-12(9-23-10)7-18-5-11-6-19(8-13(11)15(18)20)16(21)14-3-2-4-22-14;3-2(4,5)1(6)7/h9,11,13-14H,2-8H2,1H3;(H,6,7)/t11-,13+,14-;/m1./s1
InChIKeyPUTHCTYTKYADEU-UNZLNSEESA-N
XLogP1.68
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127023889) is (3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C[C@@H]3CN(C(=O)[C@H]4CCCO4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is PUTHCTYTKYADEU-UNZLNSEESA-N. The full InChI is InChI=1S/C16H21N3O3S.C2HF3O2/c1-10-17-12(9-23-10)7-18-5-11-6-19(8-13(11)15(18)20)16(21)14-3-2-4-22-14;3-2(4,5)1(6)7/h9,11,13-14H,2-8H2,1H3;(H,6,7)/t11-,13+,14-;/m1./s1.
What are the key properties of (3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 449.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2R)-oxolane-2-carbonyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).