2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

C105H131BrF11N17O16 — CID 160888692

About 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 160888692) has the molecular formula C105H131BrF11N17O16 and a molecular weight of 2176.19 g/mol. Its IUPAC name is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
• PubChem CID: 160888692
• Molecular Formula: C105H131BrF11N17O16
• Molecular Weight: 2176.19 g/mol
• Exact Mass: 2173.90
• IUPAC Name: 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
• SMILES: C.CC(C)(C)OC(=O)N1CC2CN(CCF)CC2C1.CC(C)(C)OC(=O)N1CC2CNCC2C1.CO.FCCBr.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CC2CN(CCF)CC2C1.O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1CC2CN(CCF)CC2C1.O=C(N1CC2CN(CCF)CC2C1)C(F)(F)F.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H16FN3O6.C21H22F2N4O3.C21H24F2N4O.C13H23FN2O2.C11H20N2O2.C10H14F4N2O.C2H4BrF.CH4O.CH4/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;22-7-8-25-10-15-12-26(13-16(15)11-25)21(28)9-19-20(27(29)30)6-5-18(24-19)14-1-3-17(23)4-2-14;22-7-8-26-10-15-12-27(13-16(15)11-26)21(28)9-20-18(24)5-6-19(25-20)14-1-3-17(23)4-2-14;1-13(2,3)18-12(17)16-8-10-6-15(5-4-14)7-11(10)9-16;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;11-1-2-15-3-7-5-16(6-8(7)4-15)9(17)10(12,13)14;3-1-2-4;1-2;/h1-16H;1-6,15-16H,7-13H2;1-6,15-16H,7-13,24H2;10-11H,4-9H2,1-3H3;8-9,12H,4-7H2,1-3H3;7-8H,1-6H2;1-2H2;2H,1H3;1H4
• InChIKey: SNYYNIYUJHCJIT-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 372.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2176.19
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?

The IUPAC name of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 160888692) is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.

What is the SMILES notation for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?

The canonical SMILES for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is C.CC(C)(C)OC(=O)N1CC2CN(CCF)CC2C1.CC(C)(C)OC(=O)N1CC2CNCC2C1.CO.FCCBr.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1CC2CN(CCF)CC2C1.O=C(Cc1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-])N1CC2CN(CCF)CC2C1.O=C(N1CC2CN(CCF)CC2C1)C(F)(F)F.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].

What is the InChIKey of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?

The InChIKey is SNYYNIYUJHCJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O6.C21H22F2N4O3.C21H24F2N4O.C13H23FN2O2.C11H20N2O2.C10H14F4N2O.C2H4BrF.CH4O.CH4/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;22-7-8-25-10-15-12-26(13-16(15)11-25)21(28)9-19-20(27(29)30)6-5-18(24-19)14-1-3-17(23)4-2-14;22-7-8-26-10-15-12-27(13-16(15)11-26)21(28)9-20-18(24)5-6-19(25-20)14-1-3-17(23)4-2-14;1-13(2,3)18-12(17)16-8-10-6-15(5-4-14)7-11(10)9-16;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;11-1-2-15-3-7-5-16(6-8(7)4-15)9(17)10(12,13)14;3-1-2-4;1-2;/h1-16H;1-6,15-16H,7-13H2;1-6,15-16H,7-13,24H2;10-11H,4-9H2,1-3H3;8-9,12H,4-7H2,1-3H3;7-8H,1-6H2;1-2H2;2H,1H3;1H4.

What are the key properties of 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 2176.19 g/mol, XLogP of 16.40, 21 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;1-bromo-2-fluoroethane;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]ethanone;methane;methanol;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 160888692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).