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

C17H20F3N3O4S — CID 127022988

IUPAC(3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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)C4CC4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O2S.C2HF3O2/c1-9-16-12(8-21-9)6-17-4-11-5-18(7-13(11)15(17)20)14(19)10-2-3-10;3-2(4,5)1(6)7/h8,10-11,13H,2-7H2,1H3;(H,6,7)/t11-,13+;/m1./s1
InChIKeyYBWCXJATFDDXPE-YLAFAASESA-N
MW419.43 g/mol
LogP1.91
Rot. Bonds3

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

(3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022988) has the molecular formula C17H20F3N3O4S and a molecular weight of 419.43 g/mol. Its IUPAC name is (3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022988
Molecular FormulaC17H20F3N3O4S
Molecular Weight419.43 g/mol
Exact Mass419.11
IUPAC Name(3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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)C4CC4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O2S.C2HF3O2/c1-9-16-12(8-21-9)6-17-4-11-5-18(7-13(11)15(17)20)14(19)10-2-3-10;3-2(4,5)1(6)7/h8,10-11,13H,2-7H2,1H3;(H,6,7)/t11-,13+;/m1./s1
InChIKeyYBWCXJATFDDXPE-YLAFAASESA-N
XLogP1.91
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127022988) is (3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-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)C4CC4)C[C@@H]3C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is YBWCXJATFDDXPE-YLAFAASESA-N. The full InChI is InChI=1S/C15H19N3O2S.C2HF3O2/c1-9-16-12(8-21-9)6-17-4-11-5-18(7-13(11)15(17)20)14(19)10-2-3-10;3-2(4,5)1(6)7/h8,10-11,13H,2-7H2,1H3;(H,6,7)/t11-,13+;/m1./s1.
What are the key properties of (3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 419.43 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(cyclopropanecarbonyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).