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

C19H21F3N4O4 — CID 155829397

IUPAC[(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CC[C@@H]2CN(Cc3ccco3)C[C@@H]2C1
InChIInChI=1S/C17H20N4O2.C2HF3O2/c22-17(16-8-18-4-5-19-16)21-6-3-13-9-20(10-14(13)11-21)12-15-2-1-7-23-15;3-2(4,5)1(6)7/h1-2,4-5,7-8,13-14H,3,6,9-12H2;(H,6,7)/t13-,14-;/m1./s1
InChIKeyKTPBRKGAQHNNLQ-DTPOWOMPSA-N
MW426.40 g/mol
LogP2.30
Rot. Bonds3

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

[(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155829397) has the molecular formula C19H21F3N4O4 and a molecular weight of 426.40 g/mol. Its IUPAC name is [(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155829397
Molecular FormulaC19H21F3N4O4
Molecular Weight426.40 g/mol
Exact Mass426.15
IUPAC Name[(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CC[C@@H]2CN(Cc3ccco3)C[C@@H]2C1
InChIInChI=1S/C17H20N4O2.C2HF3O2/c22-17(16-8-18-4-5-19-16)21-6-3-13-9-20(10-14(13)11-21)12-15-2-1-7-23-15;3-2(4,5)1(6)7/h1-2,4-5,7-8,13-14H,3,6,9-12H2;(H,6,7)/t13-,14-;/m1./s1
InChIKeyKTPBRKGAQHNNLQ-DTPOWOMPSA-N
XLogP2.30
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2334506
6-(Furan-2-ylmethyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 20867018
[(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
[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone
CID 97508676
[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-(furan-2-ylmethyl)-N-(2-methoxyethyl)-5-methylpyrazine-2-carboxamide
CID 47024420
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
6-(Furan-2-carbonyl)-2-pyridin-3-yl-2,6-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 118743506
[2-[(5-Ethylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743966

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155829397) is [(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CC[C@@H]2CN(Cc3ccco3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KTPBRKGAQHNNLQ-DTPOWOMPSA-N. The full InChI is InChI=1S/C17H20N4O2.C2HF3O2/c22-17(16-8-18-4-5-19-16)21-6-3-13-9-20(10-14(13)11-21)12-15-2-1-7-23-15;3-2(4,5)1(6)7/h1-2,4-5,7-8,13-14H,3,6,9-12H2;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of [(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 426.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).