2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone

C37H36F6N8O3 — CID 176574262

IUPAC2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
SMILESCc1cc(C(=O)O)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.O=C(c1cnccn1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C19H19F3N4O2.C18H17F3N4O/c1-11-6-15(17(27)28)24-18(23-11)26-9-12-7-25(8-13(12)10-26)16-5-3-2-4-14(16)19(20,21)22;19-18(20,21)14-3-1-2-4-16(14)24-8-12-10-25(11-13(12)9-24)17(26)15-7-22-5-6-23-15/h2-6,12-13H,7-10H2,1H3,(H,27,28);1-7,12-13H,8-11H2/t2*12-,13+
InChIKeyJLNGDJCHKQFQND-MQYCCELVSA-N
MW754.74 g/mol
LogP5.78
Rot. Bonds5

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

2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone (PubChem CID 176574262) has the molecular formula C37H36F6N8O3 and a molecular weight of 754.74 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
PubChem CID176574262
Molecular FormulaC37H36F6N8O3
Molecular Weight754.74 g/mol
Exact Mass754.28
IUPAC Name2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
SMILESCc1cc(C(=O)O)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.O=C(c1cnccn1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C19H19F3N4O2.C18H17F3N4O/c1-11-6-15(17(27)28)24-18(23-11)26-9-12-7-25(8-13(12)10-26)16-5-3-2-4-14(16)19(20,21)22;19-18(20,21)14-3-1-2-4-16(14)24-8-12-10-25(11-13(12)9-24)17(26)15-7-22-5-6-23-15/h2-6,12-13H,7-10H2,1H3,(H,27,28);1-7,12-13H,8-11H2/t2*12-,13+
InChIKeyJLNGDJCHKQFQND-MQYCCELVSA-N
XLogP5.78
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.74
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone?
The IUPAC name of 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone (CID 176574262) is 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone is Cc1cc(C(=O)O)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.O=C(c1cnccn1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.
What is the InChIKey of 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone?
The InChIKey is JLNGDJCHKQFQND-MQYCCELVSA-N. The full InChI is InChI=1S/C19H19F3N4O2.C18H17F3N4O/c1-11-6-15(17(27)28)24-18(23-11)26-9-12-7-25(8-13(12)10-26)16-5-3-2-4-14(16)19(20,21)22;19-18(20,21)14-3-1-2-4-16(14)24-8-12-10-25(11-13(12)9-24)17(26)15-7-22-5-6-23-15/h2-6,12-13H,7-10H2,1H3,(H,27,28);1-7,12-13H,8-11H2/t2*12-,13+.
What are the key properties of 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone?
2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone has a molecular weight of 754.74 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 176574262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).