[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O3 — CID 155826919

IUPAC[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1C[C@H]2CN(Cc3ccccn3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O.C2HF3O2/c22-17(20-7-3-4-8-20)21-11-14-9-19(10-15(14)12-21)13-16-5-1-2-6-18-16;3-2(4,5)1(6)7/h1-2,5-6,14-15H,3-4,7-13H2;(H,6,7)/t14-,15+;
InChIKeyHEXIJBMRBUVFGB-KBGJBQQCSA-N
MW414.43 g/mol
LogP2.29
Rot. Bonds2

About [(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155826919) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is [(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155826919
Molecular FormulaC19H25F3N4O3
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Name[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1C[C@H]2CN(Cc3ccccn3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O.C2HF3O2/c22-17(20-7-3-4-8-20)21-11-14-9-19(10-15(14)12-21)13-16-5-1-2-6-18-16;3-2(4,5)1(6)7/h1-2,5-6,14-15H,3-4,7-13H2;(H,6,7)/t14-,15+;
InChIKeyHEXIJBMRBUVFGB-KBGJBQQCSA-N
XLogP2.29
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-(pyridin-2-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155826948
5-ethylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171697294
5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686094
[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171696584
(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155853613
5-(pyridin-2-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155829161
2-[(2S,3aS,6aS)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155840507
2-methyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155845880
(4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171696642
5-phenyl-2-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171696105
3,5-dimethyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 171688693
(3aR,6aS)-N,N-dimethyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 97376937

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155826919) is [(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1C[C@H]2CN(Cc3ccccn3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HEXIJBMRBUVFGB-KBGJBQQCSA-N. The full InChI is InChI=1S/C17H24N4O.C2HF3O2/c22-17(20-7-3-4-8-20)21-11-14-9-19(10-15(14)12-21)13-16-5-1-2-6-18-16;3-2(4,5)1(6)7/h1-2,5-6,14-15H,3-4,7-13H2;(H,6,7)/t14-,15+;.
What are the key properties of [(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 414.43 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).