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

C124H166F6N22O17 — CID 157217602

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

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;methanol;1-methylpiperidin-4-one;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 157217602) has the molecular formula C124H166F6N22O17 and a molecular weight of 2350.82 g/mol. Its IUPAC name is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;methanol;1-methylpiperidin-4-one;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;methanol;1-methylpiperidin-4-one;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
• PubChem CID: 157217602
• Molecular Formula: C124H166F6N22O17
• Molecular Weight: 2350.82 g/mol
• Exact Mass: 2349.27
• IUPAC Name: 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;methanol;1-methylpiperidin-4-one;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CC2CNCC2C1.CN1CCC(=O)CC1.CN1CCC(N2CC3CN(C(=O)C(F)(F)F)CC3C2)CC1.CN1CCC(N2CC3CN(C(=O)Cc4nc(-c5ccc(F)cc5)ccc4N)CC3C2)CC1.CN1CCC(N2CC3CN(C(=O)Cc4nc(-c5ccc(F)cc5)ccc4[N+](=O)[O-])CC3C2)CC1.CN1CCC(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)CC1.CO.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H30FN5O3.C25H32FN5O.C25H16FN3O6.C17H31N3O2.C14H22F3N3O.C11H20N2O2.C6H11NO.CH4O/c1-28-10-8-21(9-11-28)29-13-18-15-30(16-19(18)14-29)25(32)12-23-24(31(33)34)7-6-22(27-23)17-2-4-20(26)5-3-17;1-29-10-8-21(9-11-29)30-13-18-15-31(16-19(18)14-30)25(32)12-24-22(27)6-7-23(28-24)17-2-4-20(26)5-3-17;26-18-13-11-17(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;1-17(2,3)22-16(21)20-11-13-9-19(10-14(13)12-20)15-5-7-18(4)8-6-15;1-18-4-2-12(3-5-18)19-6-10-8-20(9-11(10)7-19)13(21)14(15,16)17;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;1-7-4-2-6(8)3-5-7;1-2/h2-7,18-19,21H,8-16H2,1H3;2-7,18-19,21H,8-16,27H2,1H3;1-16H;13-15H,5-12H2,1-4H3;10-12H,2-9H2,1H3;8-9,12H,4-7H2,1-3H3;2-5H2,1H3;2H,1H3
• InChIKey: ASPIMCBXSWEGTA-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 405.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2350.82
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'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-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;methanol;1-methylpiperidin-4-one;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;methanol;1-methylpiperidin-4-one;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 157217602) is 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;methanol;1-methylpiperidin-4-one;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;methanol;1-methylpiperidin-4-one;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;methanol;1-methylpiperidin-4-one;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is CC(C)(C)OC(=O)N1CC2CNCC2C1.CN1CCC(=O)CC1.CN1CCC(N2CC3CN(C(=O)C(F)(F)F)CC3C2)CC1.CN1CCC(N2CC3CN(C(=O)Cc4nc(-c5ccc(F)cc5)ccc4N)CC3C2)CC1.CN1CCC(N2CC3CN(C(=O)Cc4nc(-c5ccc(F)cc5)ccc4[N+](=O)[O-])CC3C2)CC1.CN1CCC(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)CC1.CO.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-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;methanol;1-methylpiperidin-4-one;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?

The InChIKey is ASPIMCBXSWEGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3.C25H32FN5O.C25H16FN3O6.C17H31N3O2.C14H22F3N3O.C11H20N2O2.C6H11NO.CH4O/c1-28-10-8-21(9-11-28)29-13-18-15-30(16-19(18)14-29)25(32)12-23-24(31(33)34)7-6-22(27-23)17-2-4-20(26)5-3-17;1-29-10-8-21(9-11-29)30-13-18-15-31(16-19(18)14-30)25(32)12-24-22(27)6-7-23(28-24)17-2-4-20(26)5-3-17;26-18-13-11-17(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;1-17(2,3)22-16(21)20-11-13-9-19(10-14(13)12-20)15-5-7-18(4)8-6-15;1-18-4-2-12(3-5-18)19-6-10-8-20(9-11(10)7-19)13(21)14(15,16)17;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;1-7-4-2-6(8)3-5-7;1-2/h2-7,18-19,21H,8-16H2,1H3;2-7,18-19,21H,8-16,27H2,1H3;1-16H;13-15H,5-12H2,1-4H3;10-12H,2-9H2,1H3;8-9,12H,4-7H2,1-3H3;2-5H2,1H3;2H,1H3.

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

2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;methanol;1-methylpiperidin-4-one;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 2350.82 g/mol, XLogP of 15.19, 16 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;methanol;1-methylpiperidin-4-one;phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-[2-(1-methylpiperidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 157217602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).