2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

C18H23F6N5O5 — CID 155827660

IUPAC2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)CN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.2C2HF3O2/c1-17(2)13(20)10-18-6-11-8-19(9-12(11)7-18)14-15-4-3-5-16-14;2*3-2(4,5)1(6)7/h3-5,11-12H,6-10H2,1-2H3;2*(H,6,7)/t11-,12+;;
InChIKeyAVYGKUSIIIMVJQ-FYPKGCJUSA-N
MW503.40 g/mol
LogP1.20
Rot. Bonds3

About 2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827660) has the molecular formula C18H23F6N5O5 and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827660
Molecular FormulaC18H23F6N5O5
Molecular Weight503.40 g/mol
Exact Mass503.16
IUPAC Name2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)CN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.2C2HF3O2/c1-17(2)13(20)10-18-6-11-8-19(9-12(11)7-18)14-15-4-3-5-16-14;2*3-2(4,5)1(6)7/h3-5,11-12H,6-10H2,1-2H3;2*(H,6,7)/t11-,12+;;
InChIKeyAVYGKUSIIIMVJQ-FYPKGCJUSA-N
XLogP1.20
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3aR,6aS)-2-pyrimidin-2-yl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022063
(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 127022350
(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 127022351
[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023422
(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023555
(3aS,6aR)-2-(oxolan-3-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023584
(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127023627
2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 127023748
1-[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3,3-trifluoropropan-1-one
CID 97457965
1-[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4,4,4-trifluorobutan-1-one
CID 154851043
(3aR,6aS)-1-(2-methylpropyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823917
1-[(3aR,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155824430

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155827660) is 2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)CN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AVYGKUSIIIMVJQ-FYPKGCJUSA-N. The full InChI is InChI=1S/C14H21N5O.2C2HF3O2/c1-17(2)13(20)10-18-6-11-8-19(9-12(11)7-18)14-15-4-3-5-16-14;2*3-2(4,5)1(6)7/h3-5,11-12H,6-10H2,1-2H3;2*(H,6,7)/t11-,12+;;.
What are the key properties of 2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 503.40 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).