5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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

C103H93F15N18O28 — CID 161228808

About 5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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

5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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 161228808) has the molecular formula C103H93F15N18O28 and a molecular weight of 2315.94 g/mol. Its IUPAC name is 5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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: 5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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: 161228808
• Molecular Formula: C103H93F15N18O28
• Molecular Weight: 2315.94 g/mol
• Exact Mass: 2314.62
• IUPAC Name: 5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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: C.C.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-].Nc1c[nH]c(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1=O.O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc(=O)c([N+](=O)[O-])c[nH]1
• InChI: InChI=1S/C21H14F5N3O5.C20H12F5N3O5.C20H14F5N3O3.C7H6N2O5.C7H8N2O3.C7H9NO2.C7H9NO.C6H6N2O3.C6H7NO.2CH4/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;21-12-2-1-5-26-19(12)11(10-3-4-18(13(22)6-10)33-20(23,24)25)7-16(29)14-8-17(30)15(9-27-14)28(31)32;21-12-2-1-5-27-19(12)11(7-17(30)15-8-16(29)14(26)9-28-15)10-3-4-18(13(22)6-10)31-20(23,24)25;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;1-6,8-9,11H,7H2,(H,27,30);1-6,8-9,11H,7,26H2,(H,28,29);2-3H,1H3,(H,10,11);3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-4H,1H3;2-5H,1H3;2*1H4/t12-;2*11-;;;;;;;;/m000......../s1
• InChIKey: UYMCKZCBQPAXBI-YBZSHMGKSA-N
• XLogP: 19.65
• TPSA: 640.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 29
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2315.94
LogP ≤ 5	19.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

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 5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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 5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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 161228808) is 5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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 5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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 5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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 C.C.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-].Nc1c[nH]c(C(=O)C[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)cc1=O.O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1cc(=O)c([N+](=O)[O-])c[nH]1.

What is the InChIKey of 5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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 UYMCKZCBQPAXBI-YBZSHMGKSA-N. The full InChI is InChI=1S/C21H14F5N3O5.C20H12F5N3O5.C20H14F5N3O3.C7H6N2O5.C7H8N2O3.C7H9NO2.C7H9NO.C6H6N2O3.C6H7NO.2CH4/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;21-12-2-1-5-26-19(12)11(10-3-4-18(13(22)6-10)33-20(23,24)25)7-16(29)14-8-17(30)15(9-27-14)28(31)32;21-12-2-1-5-27-19(12)11(7-17(30)15-8-16(29)14(26)9-28-15)10-3-4-18(13(22)6-10)31-20(23,24)25;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;1-6,8-9,11H,7H2,(H,27,30);1-6,8-9,11H,7,26H2,(H,28,29);2-3H,1H3,(H,10,11);3-4H,1-2H3;3-5H,1-2H3;3-5H,1-2H3;2-4H,1H3;2-5H,1H3;2*1H4/t12-;2*11-;;;;;;;;/m000......../s1.

What are the key properties of 5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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?

5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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 2315.94 g/mol, XLogP of 19.65, 29 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-1H-pyridin-4-one;(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(4-methoxy-5-nitro-2-pyridinyl)propan-1-one;2-[(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-5-nitro-1H-pyridin-4-one;methane;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 161228808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).