(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium

C61H59F5N12O20 — CID 157344896

About (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium

(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium (PubChem CID 157344896) has the molecular formula C61H59F5N12O20 and a molecular weight of 1375.20 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium
• PubChem CID: 157344896
• Molecular Formula: C61H59F5N12O20
• Molecular Weight: 1375.20 g/mol
• Exact Mass: 1374.39
• IUPAC Name: (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium
• SMILES: COc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-].COc1cc(C(=O)O)ncc1[N+](=O)[O-].COc1cc(C)ncc1[N+](=O)[O-].COc1cc[n+]([O-])c(C)c1.COc1ccnc(C)c1.Cc1cc([N+](=O)[O-])cc[n+]1[O-].Cc1cccc[n+]1[O-]
• InChI: InChI=1S/C21H14F5N3O5.C7H6N2O5.C7H8N2O3.C7H9NO2.C7H9NO.C6H6N2O3.C6H7NO/c1-33-19-9-15(28-10-16(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;1-14-6-2-4(7(10)11)8-3-5(6)9(12)13;1-5-3-7(12-2)6(4-8-5)9(10)11;1-6-5-7(10-2)3-4-8(6)9;1-6-5-7(9-2)3-4-8-6;1-5-4-6(8(10)11)2-3-7(5)9;1-6-4-2-3-5-7(6)8/h2-7,9-10,12H,8H2,1H3;2-3H,1H3,(H,10,11);3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-4H,1H3;2-5H,1H3/t12-;;;;;;/m0....../s1
• InChIKey: BGVLEYICVQMCPC-QWPJCUCISA-N
• XLogP: 10.18
• TPSA: 427.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.20
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium?

The IUPAC name of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium (CID 157344896) is (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium.

What is the SMILES notation for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium?

The canonical SMILES for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium is COc1cc(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)ncc1[N+](=O)[O-].COc1cc(C(=O)O)ncc1[N+](=O)[O-].COc1cc(C)ncc1[N+](=O)[O-].COc1cc[n+]([O-])c(C)c1.COc1ccnc(C)c1.Cc1cc([N+](=O)[O-])cc[n+]1[O-].Cc1cccc[n+]1[O-].

What is the InChIKey of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium?

The InChIKey is BGVLEYICVQMCPC-QWPJCUCISA-N. The full InChI is InChI=1S/C21H14F5N3O5.C7H6N2O5.C7H8N2O3.C7H9NO2.C7H9NO.C6H6N2O3.C6H7NO/c1-33-19-9-15(28-10-16(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;1-14-6-2-4(7(10)11)8-3-5(6)9(12)13;1-5-3-7(12-2)6(4-8-5)9(10)11;1-6-5-7(10-2)3-4-8(6)9;1-6-5-7(9-2)3-4-8-6;1-5-4-6(8(10)11)2-3-7(5)9;1-6-4-2-3-5-7(6)8/h2-7,9-10,12H,8H2,1H3;2-3H,1H3,(H,10,11);3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-4H,1H3;2-5H,1H3/t12-;;;;;;/m0....../s1.

What are the key properties of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium?

(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium has a molecular weight of 1375.20 g/mol, XLogP of 10.18, 16 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;4-methoxy-2-methyl-5-nitropyridine;4-methoxy-2-methyl-1-oxidopyridin-1-ium;4-methoxy-2-methylpyridine;4-methoxy-5-nitropyridine-2-carboxylic acid;2-methyl-4-nitro-1-oxidopyridin-1-ium;2-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 157344896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).