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

C18H24F3N3O4 — CID 171694461

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

1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 171694461) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 171694461
• Molecular Formula: C18H24F3N3O4
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.17
• IUPAC Name: 1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CO[C@H]1CCN(C(C)=O)[C@@H]2CN(Cc3cccnc3)C[C@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23N3O2.C2HF3O2/c1-12(20)19-7-5-16(21-2)14-10-18(11-15(14)19)9-13-4-3-6-17-8-13;3-2(4,5)1(6)7/h3-4,6,8,14-16H,5,7,9-11H2,1-2H3;(H,6,7)/t14-,15+,16-;/m0./s1
• InChIKey: YUMPCVGEYCULIW-CLUYDPBTSA-N
• XLogP: 1.78
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 171694461) is 1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CO[C@H]1CCN(C(C)=O)[C@@H]2CN(Cc3cccnc3)C[C@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is YUMPCVGEYCULIW-CLUYDPBTSA-N. The full InChI is InChI=1S/C16H23N3O2.C2HF3O2/c1-12(20)19-7-5-16(21-2)14-10-18(11-15(14)19)9-13-4-3-6-17-8-13;3-2(4,5)1(6)7/h3-4,6,8,14-16H,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-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 403.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).