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

C20H23F3N4O5 — CID 155835364

IUPAC[(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(C(=O)c2cnccn2)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O3.C2HF3O2/c1-24-17-4-7-22(18(23)15-9-19-5-6-20-15)16-12-21(11-14(16)17)10-13-3-2-8-25-13;3-2(4,5)1(6)7/h2-3,5-6,8-9,14,16-17H,4,7,10-12H2,1H3;(H,6,7)/t14-,16+,17+;/m0./s1
InChIKeyGTVJEPMXNGNNKM-DYWKTHLTSA-N
MW456.42 g/mol
LogP2.06
Rot. Bonds4

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]-pyrazin-2-ylmethanone;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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155835364) has the molecular formula C20H23F3N4O5 and a molecular weight of 456.42 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]-pyrazin-2-ylmethanone;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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155835364
Molecular FormulaC20H23F3N4O5
Molecular Weight456.42 g/mol
Exact Mass456.16
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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CCN(C(=O)c2cnccn2)[C@@H]2CN(Cc3ccco3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O3.C2HF3O2/c1-24-17-4-7-22(18(23)15-9-19-5-6-20-15)16-12-21(11-14(16)17)10-13-3-2-8-25-13;3-2(4,5)1(6)7/h2-3,5-6,8-9,14,16-17H,4,7,10-12H2,1H3;(H,6,7)/t14-,16+,17+;/m0./s1
InChIKeyGTVJEPMXNGNNKM-DYWKTHLTSA-N
XLogP2.06
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

N-[1-(cyclohexylamino)-2-methyl-1-oxobutan-2-yl]-N-(furan-2-ylmethyl)pyrazine-2-carboxamide
CID 3242935
[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2334506
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97379867
(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97420826
(4S,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421716
[9-[(5-Methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone
CID 98773122
[2-[(5-Ethylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone
CID 118743967
1-[(3S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;tris(2,2,2-trifluoroacetic acid)
CID 127023781
N-((1R,2S)-2-{[4-(2-furylcarbonyl)piperazino]carbonyl}cyclopentyl)-5-methyl-2-pyrazinecarboxamide
CID 91925588
[9-[(5-Methylfuran-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743360
[2-[(5-Ethylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743966
(3-methylfuran-2-yl)-[3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745168

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]-pyrazin-2-ylmethanone;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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155835364) 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]-pyrazin-2-ylmethanone;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]-pyrazin-2-ylmethanone;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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is CO[C@@H]1CCN(C(=O)c2cnccn2)[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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GTVJEPMXNGNNKM-DYWKTHLTSA-N. The full InChI is InChI=1S/C18H22N4O3.C2HF3O2/c1-24-17-4-7-22(18(23)15-9-19-5-6-20-15)16-12-21(11-14(16)17)10-13-3-2-8-25-13;3-2(4,5)1(6)7/h2-3,5-6,8-9,14,16-17H,4,7,10-12H2,1H3;(H,6,7)/t14-,16+,17+;/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]-pyrazin-2-ylmethanone;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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.42 g/mol, XLogP of 2.06, 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]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).