(3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C17H23F3N4O3 — CID 171694443

IUPAC(3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-17(2)15(20)19-10-13-8-18(9-14(13)11-19)7-12-4-3-5-16-6-12;3-2(4,5)1(6)7/h3-6,13-14H,7-11H2,1-2H3;(H,6,7)/t13-,14+;
InChIKeyRBJQFWYNQOSLFG-KAECKJJSSA-N
MW388.39 g/mol
LogP1.76
Rot. Bonds2

About (3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171694443) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is (3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171694443
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name(3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-17(2)15(20)19-10-13-8-18(9-14(13)11-19)7-12-4-3-5-16-6-12;3-2(4,5)1(6)7/h3-6,13-14H,7-11H2,1-2H3;(H,6,7)/t13-,14+;
InChIKeyRBJQFWYNQOSLFG-KAECKJJSSA-N
XLogP1.76
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
[(3aS,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 171692935
5-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171690003
5-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171697327
[(3aR,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155824836
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171697248
[(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827204
[(3aR,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 97452906
1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155851010
(2S,6R)-7-methyl-4-(pyridin-3-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155859816
2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155828781

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 171694443) is (3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RBJQFWYNQOSLFG-KAECKJJSSA-N. The full InChI is InChI=1S/C15H22N4O.C2HF3O2/c1-17(2)15(20)19-10-13-8-18(9-14(13)11-19)7-12-4-3-5-16-6-12;3-2(4,5)1(6)7/h3-6,13-14H,7-11H2,1-2H3;(H,6,7)/t13-,14+;.
What are the key properties of (3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 388.39 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).