N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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

C87H91Cl2F6N29O18 — CID 158787982

About N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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

N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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 158787982) has the molecular formula C87H91Cl2F6N29O18 and a molecular weight of 2015.76 g/mol. Its IUPAC name is N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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: N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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: 158787982
• Molecular Formula: C87H91Cl2F6N29O18
• Molecular Weight: 2015.76 g/mol
• Exact Mass: 2013.64
• IUPAC Name: N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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)nc1NC(=O)N1CC2CN(CCF)CC2C1.Nc1nc(-n2cccn2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cl)Oc1ccccc1.O=C(N1CC2CN(CCF)CC2C1)C(F)(F)F.O=C(Nc1nc(-n2cccn2)ccc1[N+](=O)[O-])N1CC2CN(CCF)CC2C1.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-n2cccn2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H15N5O6.C17H20FN7O3.C17H22FN7O.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;18-4-7-22-8-12-10-23(11-13(12)9-22)17(26)21-16-14(25(27)28)2-3-15(20-16)24-6-1-5-19-24;18-4-7-23-8-12-10-24(11-13(12)9-23)17(26)22-16-14(19)2-3-15(21-16)25-6-1-5-20-25;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;1-3,5-6,12-13H,4,7-11H2,(H,20,21,26);1-3,5-6,12-13H,4,7-11,19H2,(H,21,22,26);7-8H,1-6H2;1-5H,(H2,9,11);1-5H;1-2H,(H2,7,8);2H,1H3
• InChIKey: IRXPAPCWXGVACU-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 583.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 20
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2015.76
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	6
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 N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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 N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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 158787982) is N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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 N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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 N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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)nc1NC(=O)N1CC2CN(CCF)CC2C1.Nc1nc(-n2cccn2)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cl)Oc1ccccc1.O=C(N1CC2CN(CCF)CC2C1)C(F)(F)F.O=C(Nc1nc(-n2cccn2)ccc1[N+](=O)[O-])N1CC2CN(CCF)CC2C1.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-n2cccn2)ccc1[N+](=O)[O-].

What is the InChIKey of N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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 IRXPAPCWXGVACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O6.C17H20FN7O3.C17H22FN7O.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;18-4-7-22-8-12-10-23(11-13(12)9-22)17(26)21-16-14(25(27)28)2-3-15(20-16)24-6-1-5-19-24;18-4-7-23-8-12-10-24(11-13(12)9-23)17(26)22-16-14(19)2-3-15(21-16)25-6-1-5-20-25;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;1-3,5-6,12-13H,4,7-11H2,(H,20,21,26);1-3,5-6,12-13H,4,7-11,19H2,(H,21,22,26);7-8H,1-6H2;1-5H,(H2,9,11);1-5H;1-2H,(H2,7,8);2H,1H3.

What are the key properties of N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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?

N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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 2015.76 g/mol, XLogP of 12.06, 20 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-6-pyrazol-1-yl-2-pyridinyl)-2-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;6-chloro-3-nitropyridin-2-amine;2-(2-fluoroethyl)-N-(3-nitro-6-pyrazol-1-yl-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;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 158787982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).