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

C18H25F3N2O4S — CID 127021375

IUPAC1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@H]2[C@@H](C1)N(C(=O)Cc1ccsc1)CC[C@H]2OC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-3-17-9-13-14(10-17)18(6-4-15(13)20-2)16(19)8-12-5-7-21-11-12;3-2(4,5)1(6)7/h5,7,11,13-15H,3-4,6,8-10H2,1-2H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyYZSLXVOIEOTFAY-ONAKXNSWSA-N
MW422.47 g/mol
LogP2.49
Rot. Bonds4

About 1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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 127021375) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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 CID127021375
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@H]2[C@@H](C1)N(C(=O)Cc1ccsc1)CC[C@H]2OC.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-3-17-9-13-14(10-17)18(6-4-15(13)20-2)16(19)8-12-5-7-21-11-12;3-2(4,5)1(6)7/h5,7,11,13-15H,3-4,6,8-10H2,1-2H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyYZSLXVOIEOTFAY-ONAKXNSWSA-N
XLogP2.49
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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 127021375) is 1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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 CCN1C[C@H]2[C@@H](C1)N(C(=O)Cc1ccsc1)CC[C@H]2OC.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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 YZSLXVOIEOTFAY-ONAKXNSWSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-3-17-9-13-14(10-17)18(6-4-15(13)20-2)16(19)8-12-5-7-21-11-12;3-2(4,5)1(6)7/h5,7,11,13-15H,3-4,6,8-10H2,1-2H3;(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of 1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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 422.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-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 127021375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).