1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C20H28F3N5O4 — CID 127022202

IUPAC1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3cnc(C)cn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c1-12-8-20-16(9-19-12)18(25)22-6-5-17-14(10-22)7-15(11-21(3)4)23(17)13(2)24;3-2(4,5)1(6)7/h8-9,14-15,17H,5-7,10-11H2,1-4H3;(H,6,7)/t14-,15+,17+;/m1./s1
InChIKeyFTEGMHACJVTICU-JRTVVOMVSA-N
MW459.47 g/mol
LogP1.43
Rot. Bonds3

About 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022202) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID127022202
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC Name1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3cnc(C)cn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c1-12-8-20-16(9-19-12)18(25)22-6-5-17-14(10-22)7-15(11-21(3)4)23(17)13(2)24;3-2(4,5)1(6)7/h8-9,14-15,17H,5-7,10-11H2,1-4H3;(H,6,7)/t14-,15+,17+;/m1./s1
InChIKeyFTEGMHACJVTICU-JRTVVOMVSA-N
XLogP1.43
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 127022202) is 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3cnc(C)cn3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FTEGMHACJVTICU-JRTVVOMVSA-N. The full InChI is InChI=1S/C18H27N5O2.C2HF3O2/c1-12-8-20-16(9-19-12)18(25)22-6-5-17-14(10-22)7-15(11-21(3)4)23(17)13(2)24;3-2(4,5)1(6)7/h8-9,14-15,17H,5-7,10-11H2,1-4H3;(H,6,7)/t14-,15+,17+;/m1./s1.
What are the key properties of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(5-methylpyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).