1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone

C128H123F18N31O9S — CID 158568497

IUPAC1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone
SMILESCCC(=O)c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.CCS(=O)(=O)c1ccc2nnc(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)n2n1.Cc1ccn2c(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)nnc2c1.Cc1ccn2c(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)nnc2c1
InChIInChI=1S/C23H22F3N5O2.C22H22F3N5O3S.3C21H20F3N5O.C20H19F3N6O/c1-2-19(32)14-7-8-20-27-28-21(31(20)13-14)22(33)30-11-15-9-29(10-16(15)12-30)18-6-4-3-5-17(18)23(24,25)26;1-2-34(32,33)16-7-8-19-26-27-20(30(19)13-16)21(31)29-11-14-9-28(10-15(14)12-29)18-6-4-3-5-17(18)22(23,24)25;2*1-13-6-7-29-18(8-13)25-26-19(29)20(30)28-11-14-9-27(10-15(14)12-28)17-5-3-2-4-16(17)21(22,23)24;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;1-12-6-7-17-24-25-18(29(17)26-12)19(30)28-10-13-8-27(9-14(13)11-28)16-5-3-2-4-15(16)20(21,22)23/h3-8,13,15-16H,2,9-12H2,1H3;3-8,13-15H,2,9-12H2,1H3;3*2-8,14-15H,9-12H2,1H3;2-7,13-14H,8-11H2,1H3/t15-,16+;4*14-,15+;13-,14+
InChIKeyHRUAHFKKDIRRAF-LRCKYUDUSA-N
MW2613.63 g/mol
LogP18.75
Rot. Bonds16

About 1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone

1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone (PubChem CID 158568497) has the molecular formula C128H123F18N31O9S and a molecular weight of 2613.63 g/mol. Its IUPAC name is 1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone.

Molecular Properties

Compound Name1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone
PubChem CID158568497
Molecular FormulaC128H123F18N31O9S
Molecular Weight2613.63 g/mol
Exact Mass2611.96
IUPAC Name1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone
SMILESCCC(=O)c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.CCS(=O)(=O)c1ccc2nnc(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)n2n1.Cc1ccn2c(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)nnc2c1.Cc1ccn2c(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)nnc2c1
InChIInChI=1S/C23H22F3N5O2.C22H22F3N5O3S.3C21H20F3N5O.C20H19F3N6O/c1-2-19(32)14-7-8-20-27-28-21(31(20)13-14)22(33)30-11-15-9-29(10-16(15)12-30)18-6-4-3-5-17(18)23(24,25)26;1-2-34(32,33)16-7-8-19-26-27-20(30(19)13-16)21(31)29-11-14-9-28(10-15(14)12-29)18-6-4-3-5-17(18)22(23,24)25;2*1-13-6-7-29-18(8-13)25-26-19(29)20(30)28-11-14-9-27(10-15(14)12-28)17-5-3-2-4-16(17)21(22,23)24;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;1-12-6-7-17-24-25-18(29(17)26-12)19(30)28-10-13-8-27(9-14(13)11-28)16-5-3-2-4-15(16)20(21,22)23/h3-8,13,15-16H,2,9-12H2,1H3;3-8,13-15H,2,9-12H2,1H3;3*2-8,14-15H,9-12H2,1H3;2-7,13-14H,8-11H2,1H3/t15-,16+;4*14-,15+;13-,14+
InChIKeyHRUAHFKKDIRRAF-LRCKYUDUSA-N
XLogP18.75
TPSA386.54 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds16
Heavy Atoms187
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002613.63
LogP ≤ 518.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Analyze 1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone?
The IUPAC name of 1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone (CID 158568497) is 1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone.
What is the SMILES notation for 1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone?
The canonical SMILES for 1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone is CCC(=O)c1ccc2nnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)n2c1.CCS(=O)(=O)c1ccc2nnc(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)n2n1.Cc1ccn2c(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)nnc2c1.Cc1ccn2c(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)nnc2c1.
What is the InChIKey of 1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone?
The InChIKey is HRUAHFKKDIRRAF-LRCKYUDUSA-N. The full InChI is InChI=1S/C23H22F3N5O2.C22H22F3N5O3S.3C21H20F3N5O.C20H19F3N6O/c1-2-19(32)14-7-8-20-27-28-21(31(20)13-14)22(33)30-11-15-9-29(10-16(15)12-30)18-6-4-3-5-17(18)23(24,25)26;1-2-34(32,33)16-7-8-19-26-27-20(30(19)13-16)21(31)29-11-14-9-28(10-15(14)12-29)18-6-4-3-5-17(18)22(23,24)25;2*1-13-6-7-29-18(8-13)25-26-19(29)20(30)28-11-14-9-27(10-15(14)12-28)17-5-3-2-4-16(17)21(22,23)24;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;1-12-6-7-17-24-25-18(29(17)26-12)19(30)28-10-13-8-27(9-14(13)11-28)16-5-3-2-4-15(16)20(21,22)23/h3-8,13,15-16H,2,9-12H2,1H3;3-8,13-15H,2,9-12H2,1H3;3*2-8,14-15H,9-12H2,1H3;2-7,13-14H,8-11H2,1H3/t15-,16+;4*14-,15+;13-,14+.
What are the key properties of 1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone?
1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone has a molecular weight of 2613.63 g/mol, XLogP of 18.75, 16 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aR,6aS)-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]propan-1-one;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-ethylsulfonyl-[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-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone;bis([(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(7-methyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanone is sourced from PubChem (CID 158568497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).