[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C21H23F3N4O4 — CID 127022238

IUPAC[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(O[C@@H]2C[C@H]3CN(C(=O)c4cnccn4)CCN3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O2.C2HF3O2/c1-14-2-4-16(5-3-14)25-17-10-15-12-23(9-8-22(15)13-17)19(24)18-11-20-6-7-21-18;3-2(4,5)1(6)7/h2-7,11,15,17H,8-10,12-13H2,1H3;(H,6,7)/t15-,17+;/m0./s1
InChIKeyHTDBLCWUCCSLOV-KPVRICSOSA-N
MW452.43 g/mol
LogP2.40
Rot. Bonds3

About [(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022238) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is [(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127022238
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(O[C@@H]2C[C@H]3CN(C(=O)c4cnccn4)CCN3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O2.C2HF3O2/c1-14-2-4-16(5-3-14)25-17-10-15-12-23(9-8-22(15)13-17)19(24)18-11-20-6-7-21-18;3-2(4,5)1(6)7/h2-7,11,15,17H,8-10,12-13H2,1H3;(H,6,7)/t15-,17+;/m0./s1
InChIKeyHTDBLCWUCCSLOV-KPVRICSOSA-N
XLogP2.40
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 127022238) is [(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is Cc1ccc(O[C@@H]2C[C@H]3CN(C(=O)c4cnccn4)CCN3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HTDBLCWUCCSLOV-KPVRICSOSA-N. The full InChI is InChI=1S/C19H22N4O2.C2HF3O2/c1-14-2-4-16(5-3-14)25-17-10-15-12-23(9-8-22(15)13-17)19(24)18-11-20-6-7-21-18;3-2(4,5)1(6)7/h2-7,11,15,17H,8-10,12-13H2,1H3;(H,6,7)/t15-,17+;/m0./s1.
What are the key properties of [(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 452.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).