(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol

C91H87F10N17O24 — CID 159730816

About (3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol

(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol (PubChem CID 159730816) has the molecular formula C91H87F10N17O24 and a molecular weight of 1992.77 g/mol. Its IUPAC name is (3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol.

Molecular Properties

• Compound Name: (3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol
• PubChem CID: 159730816
• Molecular Formula: C91H87F10N17O24
• Molecular Weight: 1992.77 g/mol
• Exact Mass: 1991.60
• IUPAC Name: (3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol
• SMILES: CO.COc1cnc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1N.COc1cnc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1[N+](=O)[O-].Cc1c[n+]([O-])c(C)cc1[N+](=O)[O-].Cc1ccc(C)[n+]([O-])c1.Cc1ccc(C)nc1.Cc1ccc(O)cn1.Cc1cnc(C(=O)O)cc1[N+](=O)[O-].Cc1cnc(C=O)cc1[N+](=O)[O-].Cc1cnc(CO)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H14F5N3O5.C21H16F5N3O3.C7H6N2O4.2C7H8N2O3.C7H6N2O3.C7H9NO.C7H9N.C6H7NO.CH4O/c1-33-19-10-28-15(9-16(19)29(31)32)17(30)8-12(20-13(22)3-2-6-27-20)11-4-5-18(14(23)7-11)34-21(24,25)26;1-31-19-10-29-16(9-15(19)27)17(30)8-12(20-13(22)3-2-6-28-20)11-4-5-18(14(23)7-11)32-21(24,25)26;1-4-3-8-5(7(10)11)2-6(4)9(12)13;1-5-4-8(10)6(2)3-7(5)9(11)12;2*1-5-3-8-6(4-10)2-7(5)9(11)12;1-6-3-4-7(2)8(9)5-6;1-6-3-4-7(2)8-5-6;1-5-2-3-6(8)4-7-5;1-2/h2-7,9-10,12H,8H2,1H3;2-7,9-10,12H,8H2,1H3,(H2,27,29);2-3H,1H3,(H,10,11);3-4H,1-2H3;2-3,10H,4H2,1H3;2-4H,1H3;3-5H,1-2H3;3-5H,1-2H3;2-4,8H,1H3;2H,1H3/t2*12-;;;;;;;;/m00......../s1
• InChIKey: NBFDHDURVWSJGL-XOIZHAPFSA-N
• XLogP: 16.71
• TPSA: 597.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1992.77
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol?

The IUPAC name of (3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol (CID 159730816) is (3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol.

What is the SMILES notation for (3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol?

The canonical SMILES for (3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol is CO.COc1cnc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1N.COc1cnc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1[N+](=O)[O-].Cc1c[n+]([O-])c(C)cc1[N+](=O)[O-].Cc1ccc(C)[n+]([O-])c1.Cc1ccc(C)nc1.Cc1ccc(O)cn1.Cc1cnc(C(=O)O)cc1[N+](=O)[O-].Cc1cnc(C=O)cc1[N+](=O)[O-].Cc1cnc(CO)cc1[N+](=O)[O-].

What is the InChIKey of (3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol?

The InChIKey is NBFDHDURVWSJGL-XOIZHAPFSA-N. The full InChI is InChI=1S/C21H14F5N3O5.C21H16F5N3O3.C7H6N2O4.2C7H8N2O3.C7H6N2O3.C7H9NO.C7H9N.C6H7NO.CH4O/c1-33-19-10-28-15(9-16(19)29(31)32)17(30)8-12(20-13(22)3-2-6-27-20)11-4-5-18(14(23)7-11)34-21(24,25)26;1-31-19-10-29-16(9-15(19)27)17(30)8-12(20-13(22)3-2-6-28-20)11-4-5-18(14(23)7-11)32-21(24,25)26;1-4-3-8-5(7(10)11)2-6(4)9(12)13;1-5-4-8(10)6(2)3-7(5)9(11)12;2*1-5-3-8-6(4-10)2-7(5)9(11)12;1-6-3-4-7(2)8(9)5-6;1-6-3-4-7(2)8-5-6;1-5-2-3-6(8)4-7-5;1-2/h2-7,9-10,12H,8H2,1H3;2-7,9-10,12H,8H2,1H3,(H2,27,29);2-3H,1H3,(H,10,11);3-4H,1-2H3;2-3,10H,4H2,1H3;2-4H,1H3;3-5H,1-2H3;3-5H,1-2H3;2-4,8H,1H3;2H,1H3/t2*12-;;;;;;;;/m00......../s1.

What are the key properties of (3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol?

(3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol has a molecular weight of 1992.77 g/mol, XLogP of 16.71, 22 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(4-amino-5-methoxy-2-pyridinyl)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one;2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium;2,5-dimethyl-1-oxidopyridin-1-ium;2,5-dimethylpyridine;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-methoxy-4-nitro-2-pyridinyl)propan-1-one;methanol;5-methyl-4-nitropyridine-2-carbaldehyde;5-methyl-4-nitropyridine-2-carboxylic acid;(5-methyl-4-nitro-2-pyridinyl)methanol;6-methylpyridin-3-ol is sourced from PubChem (CID 159730816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).