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

C17H17F3N6O3 — CID 155824813

IUPAC[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C15H16N6O.C2HF3O2/c22-14(13-6-16-4-5-17-13)20-7-11-9-21(10-12(11)8-20)15-18-2-1-3-19-15;3-2(4,5)1(6)7/h1-6,11-12H,7-10H2;(H,6,7)/t11-,12+;
InChIKeyGRJGOSGAUWJPLV-IWKKHLOMSA-N
MW410.36 g/mol
LogP1.11
Rot. Bonds2

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

[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155824813) has the molecular formula C17H17F3N6O3 and a molecular weight of 410.36 g/mol. Its IUPAC name is [(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155824813
Molecular FormulaC17H17F3N6O3
Molecular Weight410.36 g/mol
Exact Mass410.13
IUPAC Name[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C15H16N6O.C2HF3O2/c22-14(13-6-16-4-5-17-13)20-7-11-9-21(10-12(11)8-20)15-18-2-1-3-19-15;3-2(4,5)1(6)7/h1-6,11-12H,7-10H2;(H,6,7)/t11-,12+;
InChIKeyGRJGOSGAUWJPLV-IWKKHLOMSA-N
XLogP1.11
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742708
Pyrazin-2-yl-(2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745302
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-methylimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021450
US10906888, Example 123
CID 145441209
[(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97457901
Imidazo[1,2-a]pyrimidin-2-yl-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 136567002
(3S,4S)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 138012263
2-[5-(1-methyl-1H-imidazole-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-4-(trifluoromethyl)pyrimidine
CID 145883459
3-Methyl-9-(pyrazine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155825332
pyrazin-2-yl-[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155825699
(3aR,6aS)-2-pyrimidin-2-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155831957
pyrazin-2-yl-[2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155832479

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155824813) is [(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of [(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GRJGOSGAUWJPLV-IWKKHLOMSA-N. The full InChI is InChI=1S/C15H16N6O.C2HF3O2/c22-14(13-6-16-4-5-17-13)20-7-11-9-21(10-12(11)8-20)15-18-2-1-3-19-15;3-2(4,5)1(6)7/h1-6,11-12H,7-10H2;(H,6,7)/t11-,12+;.
What are the key properties of [(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 410.36 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).