2-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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

C89H93Cl2F6N27O18 — CID 157099614

About 2-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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 157099614) has the molecular formula C89H93Cl2F6N27O18 and a molecular weight of 2013.79 g/mol. Its IUPAC name is 2-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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: 157099614
• Molecular Formula: C89H93Cl2F6N27O18
• Molecular Weight: 2013.79 g/mol
• Exact Mass: 2011.65
• IUPAC Name: 2-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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: CO.Nc1ccc(-n2cccn2)nc1CC(=O)N1CC2CN(CCF)CC2C1.Nc1nc(-n2cccn2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cc1nc(-n2cccn2)ccc1[N+](=O)[O-])N1CC2CN(CCF)CC2C1.O=C(Cl)Oc1ccccc1.O=C(N1CC2CN(CCF)CC2C1)C(F)(F)F.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-n2cccn2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H15N5O6.C18H21FN6O3.C18H23FN6O.C10H14F4N2O.C8H7N5O2.C7H5ClO2.C5H4ClN3O2.CH4O/c28-21(32-16-8-3-1-4-9-16)26(22(29)33-17-10-5-2-6-11-17)20-18(27(30)31)12-13-19(24-20)25-15-7-14-23-25;19-4-7-22-9-13-11-23(12-14(13)10-22)18(26)8-15-16(25(27)28)2-3-17(21-15)24-6-1-5-20-24;19-4-7-23-9-13-11-24(12-14(13)10-23)18(26)8-16-15(20)2-3-17(22-16)25-6-1-5-21-25;11-1-2-15-3-7-5-16(6-8(7)4-15)9(17)10(12,13)14;9-8-6(13(14)15)2-3-7(11-8)12-5-1-4-10-12;8-7(9)10-6-4-2-1-3-5-6;6-4-2-1-3(9(10)11)5(7)8-4;1-2/h1-15H;1-3,5-6,13-14H,4,7-12H2;1-3,5-6,13-14H,4,7-12,20H2;7-8H,1-6H2;1-5H,(H2,9,11);1-5H;1-2H,(H2,7,8);2H,1H3
• InChIKey: AFPOVUMMPDRQCL-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 559.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2013.79
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_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-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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 157099614) is 2-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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 CO.Nc1ccc(-n2cccn2)nc1CC(=O)N1CC2CN(CCF)CC2C1.Nc1nc(-n2cccn2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cc1nc(-n2cccn2)ccc1[N+](=O)[O-])N1CC2CN(CCF)CC2C1.O=C(Cl)Oc1ccccc1.O=C(N1CC2CN(CCF)CC2C1)C(F)(F)F.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-n2cccn2)ccc1[N+](=O)[O-].

What is the InChIKey of 2-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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 AFPOVUMMPDRQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O6.C18H21FN6O3.C18H23FN6O.C10H14F4N2O.C8H7N5O2.C7H5ClO2.C5H4ClN3O2.CH4O/c28-21(32-16-8-3-1-4-9-16)26(22(29)33-17-10-5-2-6-11-17)20-18(27(30)31)12-13-19(24-20)25-15-7-14-23-25;19-4-7-22-9-13-11-23(12-14(13)10-22)18(26)8-15-16(25(27)28)2-3-17(21-15)24-6-1-5-20-24;19-4-7-23-9-13-11-24(12-14(13)10-23)18(26)8-16-15(20)2-3-17(22-16)25-6-1-5-21-25;11-1-2-15-3-7-5-16(6-8(7)4-15)9(17)10(12,13)14;9-8-6(13(14)15)2-3-7(11-8)12-5-1-4-10-12;8-7(9)10-6-4-2-1-3-5-6;6-4-2-1-3(9(10)11)5(7)8-4;1-2/h1-15H;1-3,5-6,13-14H,4,7-12H2;1-3,5-6,13-14H,4,7-12,20H2;7-8H,1-6H2;1-5H,(H2,9,11);1-5H;1-2H,(H2,7,8);2H,1H3.

What are the key properties of 2-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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 2013.79 g/mol, XLogP of 11.13, 22 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;6-chloro-3-nitropyridin-2-amine;1-[2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)ethanone;methanol;3-nitro-6-pyrazol-1-ylpyridin-2-amine;phenyl carbonochloridate;phenyl N-(3-nitro-6-pyrazol-1-yl-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 157099614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).