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

C18H21F3N6O3 — CID 127021450

IUPAC[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cncc1C(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.C2HF3O2/c1-20-11-18-6-14(20)16(23)22-8-12-2-5-21(9-13(12)10-22)15-7-17-3-4-19-15;3-2(4,5)1(6)7/h3-4,6-7,11-13H,2,5,8-10H2,1H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyHJSKJFXXLGNNIR-JHEYCYPBSA-N
MW426.40 g/mol
LogP1.44
Rot. Bonds2

About [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylimidazol-4-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]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127021450) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 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]-(3-methylimidazol-4-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]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127021450
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cncc1C(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.C2HF3O2/c1-20-11-18-6-14(20)16(23)22-8-12-2-5-21(9-13(12)10-22)15-7-17-3-4-19-15;3-2(4,5)1(6)7/h3-4,6-7,11-13H,2,5,8-10H2,1H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyHJSKJFXXLGNNIR-JHEYCYPBSA-N
XLogP1.44
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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]-(3-methylimidazol-4-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]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 127021450) is [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylimidazol-4-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]-(3-methylimidazol-4-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]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cncc1C(=O)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]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is HJSKJFXXLGNNIR-JHEYCYPBSA-N. The full InChI is InChI=1S/C16H20N6O.C2HF3O2/c1-20-11-18-6-14(20)16(23)22-8-12-2-5-21(9-13(12)10-22)15-7-17-3-4-19-15;3-2(4,5)1(6)7/h3-4,6-7,11-13H,2,5,8-10H2,1H3;(H,6,7)/t12-,13+;/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]-(3-methylimidazol-4-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]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 426.40 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).