1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

C19H27F3N2O5S — CID 127023974

IUPAC1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)Cc3ccsc3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-21-7-6-18-10-14-15(11-18)19(5-3-16(14)22-2)17(20)9-13-4-8-23-12-13;3-2(4,5)1(6)7/h4,8,12,14-16H,3,5-7,9-11H2,1-2H3;(H,6,7)/t14-,15+,16-;/m0./s1
InChIKeyLIKMCZKZGSUROI-CLUYDPBTSA-N
MW452.50 g/mol
LogP2.12
Rot. Bonds6

About 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023974) has the molecular formula C19H27F3N2O5S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID127023974
Molecular FormulaC19H27F3N2O5S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC Name1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)Cc3ccsc3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-21-7-6-18-10-14-15(11-18)19(5-3-16(14)22-2)17(20)9-13-4-8-23-12-13;3-2(4,5)1(6)7/h4,8,12,14-16H,3,5-7,9-11H2,1-2H3;(H,6,7)/t14-,15+,16-;/m0./s1
InChIKeyLIKMCZKZGSUROI-CLUYDPBTSA-N
XLogP2.12
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (CID 127023974) is 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is COCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)Cc3ccsc3)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LIKMCZKZGSUROI-CLUYDPBTSA-N. The full InChI is InChI=1S/C17H26N2O3S.C2HF3O2/c1-21-7-6-18-10-14-15(11-18)19(5-3-16(14)22-2)17(20)9-13-4-8-23-12-13;3-2(4,5)1(6)7/h4,8,12,14-16H,3,5-7,9-11H2,1-2H3;(H,6,7)/t14-,15+,16-;/m0./s1.
What are the key properties of 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).