2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C17H23F3N4O4S — CID 155853973

IUPAC2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CC[C@H]2CN(Cc3nccs3)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c1-17(2)14(20)10-19-5-3-11-7-18(8-12(11)15(19)21)9-13-16-4-6-22-13;3-2(4,5)1(6)7/h4,6,11-12H,3,5,7-10H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1
InChIKeyFHXPVRJZLDAXCY-FXMYHANSSA-N
MW436.46 g/mol
LogP1.14
Rot. Bonds4

About 2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155853973) has the molecular formula C17H23F3N4O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155853973
Molecular FormulaC17H23F3N4O4S
Molecular Weight436.46 g/mol
Exact Mass436.14
IUPAC Name2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CC[C@H]2CN(Cc3nccs3)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c1-17(2)14(20)10-19-5-3-11-7-18(8-12(11)15(19)21)9-13-16-4-6-22-13;3-2(4,5)1(6)7/h4,6,11-12H,3,5,7-10H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1
InChIKeyFHXPVRJZLDAXCY-FXMYHANSSA-N
XLogP1.14
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155853973) is 2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CC[C@H]2CN(Cc3nccs3)C[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FHXPVRJZLDAXCY-FXMYHANSSA-N. The full InChI is InChI=1S/C15H22N4O2S.C2HF3O2/c1-17(2)14(20)10-19-5-3-11-7-18(8-12(11)15(19)21)9-13-16-4-6-22-13;3-2(4,5)1(6)7/h4,6,11-12H,3,5,7-10H2,1-2H3;(H,6,7)/t11-,12-;/m0./s1.
What are the key properties of 2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.46 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).