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

C18H23F3N4O4 — CID 127023630

IUPAC[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCO1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-16(14-2-1-7-22-14)20-9-12-3-6-19(10-13(12)11-20)15-8-17-4-5-18-15;3-2(4,5)1(6)7/h4-5,8,12-14H,1-3,6-7,9-11H2;(H,6,7)/t12-,13+,14?;/m0./s1
InChIKeyMGMRSWAZGPWNML-OQBXUMRCSA-N
MW416.40 g/mol
LogP1.57
Rot. Bonds2

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

[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127023630) has the molecular formula C18H23F3N4O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127023630
Molecular FormulaC18H23F3N4O4
Molecular Weight416.40 g/mol
Exact Mass416.17
IUPAC Name[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCO1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O2.C2HF3O2/c21-16(14-2-1-7-22-14)20-9-12-3-6-19(10-13(12)11-20)15-8-17-4-5-18-15;3-2(4,5)1(6)7/h4-5,8,12-14H,1-3,6-7,9-11H2;(H,6,7)/t12-,13+,14?;/m0./s1
InChIKeyMGMRSWAZGPWNML-OQBXUMRCSA-N
XLogP1.57
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone
CID 127023631
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
CID 127023810
[(5R)-10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]-[(2R)-oxolan-2-yl]methanone
CID 97502462
[(5S)-10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]-[(2R)-oxolan-2-yl]methanone
CID 97502463
(10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-[(2R)-oxolan-2-yl]methanone
CID 131652611
(10,10-difluoro-2-pyrazin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-[(2S)-oxolan-2-yl]methanone
CID 133137539
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 97508722
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-[(2R)-oxolan-2-yl]methanone
CID 97508723
[(4aR,7aS)-4-pyrazin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(oxolan-2-yl)methanone
CID 133141454

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 127023630) is [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCCO1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MGMRSWAZGPWNML-OQBXUMRCSA-N. The full InChI is InChI=1S/C16H22N4O2.C2HF3O2/c21-16(14-2-1-7-22-14)20-9-12-3-6-19(10-13(12)11-20)15-8-17-4-5-18-15;3-2(4,5)1(6)7/h4-5,8,12-14H,1-3,6-7,9-11H2;(H,6,7)/t12-,13+,14?;/m0./s1.
What are the key properties of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(oxolan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).