3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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)

C134H134F18N36O8 — CID 159244432

IUPAC3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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)
SMILESC=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.CN(C)C(=O)Nc1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.CNC(=O)Nc1ccc2nnc(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
InChIInChI=1S/C24H25F3N6O.C23H24F3N7O2.C23H23F3N6O.C22H22F3N7O2.2C21H20F3N5O/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;1-30(2)22(35)27-16-7-8-19-28-29-20(33(19)13-16)21(34)32-11-14-9-31(10-15(14)12-32)18-6-4-3-5-17(18)23(24,25)26;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;1-26-21(34)27-15-6-7-18-28-29-19(32(18)12-15)20(33)31-10-13-8-30(9-14(13)11-31)17-5-3-2-4-16(17)22(23,24)25;2*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;3-8,13-15H,9-12H2,1-2H3,(H,27,35);3-8,13,16-17,27H,1,9-12H2,2H3;2-7,12-14H,8-11H2,1H3,(H2,26,27,34);2*2-8,14-15H,9-12H2,1H3/t17-,18+;14-,15+;16-,17+;13-,14+;2*14-,15+
InChIKeyKUMUGKOWTKUSEB-AHKTXEOZSA-N
MW2718.75 g/mol
LogP18.92
Rot. Bonds18

About 3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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)

3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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 159244432) has the molecular formula C134H134F18N36O8 and a molecular weight of 2718.75 g/mol. Its IUPAC name is 3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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 Name3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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 CID159244432
Molecular FormulaC134H134F18N36O8
Molecular Weight2718.75 g/mol
Exact Mass2717.09
IUPAC Name3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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)
SMILESC=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.CN(C)C(=O)Nc1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.CNC(=O)Nc1ccc2nnc(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
InChIInChI=1S/C24H25F3N6O.C23H24F3N7O2.C23H23F3N6O.C22H22F3N7O2.2C21H20F3N5O/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;1-30(2)22(35)27-16-7-8-19-28-29-20(33(19)13-16)21(34)32-11-14-9-31(10-15(14)12-32)18-6-4-3-5-17(18)23(24,25)26;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;1-26-21(34)27-15-6-7-18-28-29-19(32(18)12-15)20(33)31-10-13-8-30(9-14(13)11-31)17-5-3-2-4-16(17)22(23,24)25;2*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;3-8,13-15H,9-12H2,1-2H3,(H,27,35);3-8,13,16-17,27H,1,9-12H2,2H3;2-7,12-14H,8-11H2,1H3,(H2,26,27,34);2*2-8,14-15H,9-12H2,1H3/t17-,18+;14-,15+;16-,17+;13-,14+;2*14-,15+
InChIKeyKUMUGKOWTKUSEB-AHKTXEOZSA-N
XLogP18.92
TPSA411.18 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms196
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002718.75
LogP ≤ 518.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Analyze 3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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 3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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 159244432) is 3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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 3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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 3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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.CN(C)C(=O)Nc1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.CNC(=O)Nc1ccc2nnc(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 3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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 KUMUGKOWTKUSEB-AHKTXEOZSA-N. The full InChI is InChI=1S/C24H25F3N6O.C23H24F3N7O2.C23H23F3N6O.C22H22F3N7O2.2C21H20F3N5O/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;1-30(2)22(35)27-16-7-8-19-28-29-20(33(19)13-16)21(34)32-11-14-9-31(10-15(14)12-32)18-6-4-3-5-17(18)23(24,25)26;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;1-26-21(34)27-15-6-7-18-28-29-19(32(18)12-15)20(33)31-10-13-8-30(9-14(13)11-31)17-5-3-2-4-16(17)22(23,24)25;2*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;3-8,13-15H,9-12H2,1-2H3,(H,27,35);3-8,13,16-17,27H,1,9-12H2,2H3;2-7,12-14H,8-11H2,1H3,(H2,26,27,34);2*2-8,14-15H,9-12H2,1H3/t17-,18+;14-,15+;16-,17+;13-,14+;2*14-,15+.
What are the key properties of 3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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)?
3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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 2718.75 g/mol, XLogP of 18.92, 18 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,1-dimethylurea;1-[3-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methylurea;[(3aR,6aS)-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;bis([(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 159244432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).