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

C21H25F3N4O5 — CID 155828594

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

[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155828594) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155828594
• Molecular Formula: C21H25F3N4O5
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.18
• IUPAC Name: [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CO[C@@H]1CCN(C(=O)c2cnc(C)cn2)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N4O3.C2HF3O2/c1-13-8-21-16(9-20-13)19(24)23-6-5-18(25-2)15-11-22(12-17(15)23)10-14-4-3-7-26-14;3-2(4,5)1(6)7/h3-4,7-9,15,17-18H,5-6,10-12H2,1-2H3;(H,6,7)/t15-,17+,18+;/m0./s1
• InChIKey: SGDHMKUVGMSALQ-FLCXFYETSA-N
• XLogP: 2.37
• TPSA: 109.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155828594) is [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is CO[C@@H]1CCN(C(=O)c2cnc(C)cn2)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F.

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

The InChIKey is SGDHMKUVGMSALQ-FLCXFYETSA-N. The full InChI is InChI=1S/C19H24N4O3.C2HF3O2/c1-13-8-21-16(9-20-13)19(24)23-6-5-18(25-2)15-11-22(12-17(15)23)10-14-4-3-7-26-14;3-2(4,5)1(6)7/h3-4,7-9,15,17-18H,5-6,10-12H2,1-2H3;(H,6,7)/t15-,17+,18+;/m0./s1.

What are the key properties of [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?

[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).