[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone)

C110H108F15N27O5 — CID 159961122

About [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone)

[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone) (PubChem CID 159961122) has the molecular formula C110H108F15N27O5 and a molecular weight of 2173.23 g/mol. Its IUPAC name is [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone).

Molecular Properties

• Compound Name: [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone)
• PubChem CID: 159961122
• Molecular Formula: C110H108F15N27O5
• Molecular Weight: 2173.23 g/mol
• Exact Mass: 2171.88
• IUPAC Name: [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone)
• SMILES: C=C(NC)c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.C=C(c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1)N(C)C.Cc1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.Cc1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.Cc1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1
• InChI: InChI=1S/C24H25F3N6O.C23H23F3N6O.3C21H20F3N5O/c1-15(30(2)3)16-8-9-21-28-29-22(33(21)14-16)23(34)32-12-17-10-31(11-18(17)13-32)20-7-5-4-6-19(20)24(25,26)27;1-14(27-2)15-7-8-20-28-29-21(32(20)13-15)22(33)31-11-16-9-30(10-17(16)12-31)19-6-4-3-5-18(19)23(24,25)26;3*1-13-6-7-18-25-26-19(29(18)8-13)20(30)28-11-14-9-27(10-15(14)12-28)17-5-3-2-4-16(17)21(22,23)24/h4-9,14,17-18H,1,10-13H2,2-3H3;3-8,13,16-17,27H,1,9-12H2,2H3;3*2-8,14-15H,9-12H2,1H3/t17-,18+;16-,17+;3*14-,15+
• InChIKey: ODIOYCGOCMWBPQ-MGGMMRGFSA-N
• XLogP: 16.43
• TPSA: 283.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2173.23
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone)?

The IUPAC name of [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone) (CID 159961122) is [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone).

What is the SMILES notation for [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone)?

The canonical SMILES for [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone) is C=C(NC)c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.C=C(c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1)N(C)C.Cc1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.Cc1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.Cc1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.

What is the InChIKey of [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone)?

The InChIKey is ODIOYCGOCMWBPQ-MGGMMRGFSA-N. The full InChI is InChI=1S/C24H25F3N6O.C23H23F3N6O.3C21H20F3N5O/c1-15(30(2)3)16-8-9-21-28-29-22(33(21)14-16)23(34)32-12-17-10-31(11-18(17)13-32)20-7-5-4-6-19(20)24(25,26)27;1-14(27-2)15-7-8-20-28-29-21(32(20)13-15)22(33)31-11-16-9-30(10-17(16)12-31)19-6-4-3-5-18(19)23(24,25)26;3*1-13-6-7-18-25-26-19(29(18)8-13)20(30)28-11-14-9-27(10-15(14)12-28)17-5-3-2-4-16(17)21(22,23)24/h4-9,14,17-18H,1,10-13H2,2-3H3;3-8,13,16-17,27H,1,9-12H2,2H3;3*2-8,14-15H,9-12H2,1H3/t17-,18+;16-,17+;3*14-,15+.

What are the key properties of [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone)?

[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone) has a molecular weight of 2173.23 g/mol, XLogP of 16.43, 14 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(dimethylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-[1-(methylamino)ethenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanone;tris([(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone) is sourced from PubChem (CID 159961122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).