6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid

C58H47F3N8O16 — CID 159348917

IUPAC6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid
SMILESCC(=O)c1cccc(C(=O)NCc2ccc(F)cc2)n1.CC(=O)c1cccc(C(=O)O)n1.O=C(O)c1cccc(C(=O)NCc2ccc(F)cc2)[n+]1[O-].O=C(O)c1cccc(C(=O)NCc2ccc(F)cc2)n1.O=C(O)c1cccc(C(=O)O)n1
InChIInChI=1S/C15H13FN2O2.C14H11FN2O4.C14H11FN2O3.C8H7NO3.C7H5NO4/c1-10(19)13-3-2-4-14(18-13)15(20)17-9-11-5-7-12(16)8-6-11;15-10-6-4-9(5-7-10)8-16-13(18)11-2-1-3-12(14(19)20)17(11)21;15-10-6-4-9(5-7-10)8-16-13(18)11-2-1-3-12(17-11)14(19)20;1-5(10)6-3-2-4-7(9-6)8(11)12;9-6(10)4-2-1-3-5(8-4)7(11)12/h2-8H,9H2,1H3,(H,17,20);1-7H,8H2,(H,16,18)(H,19,20);1-7H,8H2,(H,16,18)(H,19,20);2-4H,1H3,(H,11,12);1-3H,(H,9,10)(H,11,12)
InChIKeyNDJJYRIDMUTIJH-UHFFFAOYSA-N
MW1169.05 g/mol
LogP6.75
Rot. Bonds16

About 6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid

6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid (PubChem CID 159348917) has the molecular formula C58H47F3N8O16 and a molecular weight of 1169.05 g/mol. Its IUPAC name is 6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid
PubChem CID159348917
Molecular FormulaC58H47F3N8O16
Molecular Weight1169.05 g/mol
Exact Mass1168.31
IUPAC Name6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid
SMILESCC(=O)c1cccc(C(=O)NCc2ccc(F)cc2)n1.CC(=O)c1cccc(C(=O)O)n1.O=C(O)c1cccc(C(=O)NCc2ccc(F)cc2)[n+]1[O-].O=C(O)c1cccc(C(=O)NCc2ccc(F)cc2)n1.O=C(O)c1cccc(C(=O)O)n1
InChIInChI=1S/C15H13FN2O2.C14H11FN2O4.C14H11FN2O3.C8H7NO3.C7H5NO4/c1-10(19)13-3-2-4-14(18-13)15(20)17-9-11-5-7-12(16)8-6-11;15-10-6-4-9(5-7-10)8-16-13(18)11-2-1-3-12(14(19)20)17(11)21;15-10-6-4-9(5-7-10)8-16-13(18)11-2-1-3-12(17-11)14(19)20;1-5(10)6-3-2-4-7(9-6)8(11)12;9-6(10)4-2-1-3-5(8-4)7(11)12/h2-8H,9H2,1H3,(H,17,20);1-7H,8H2,(H,16,18)(H,19,20);1-7H,8H2,(H,16,18)(H,19,20);2-4H,1H3,(H,11,12);1-3H,(H,9,10)(H,11,12)
InChIKeyNDJJYRIDMUTIJH-UHFFFAOYSA-N
XLogP6.75
TPSA386.44 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.05
LogP ≤ 56.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid with MolForge

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Related Compounds

Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
CID 139213299
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);europium
CID 139213314
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);terbium
CID 139213329
Dysprosium;tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid)
CID 139213344
acetyl acetate;tert-butyl 6-acetyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate;tert-butyl 6-(1-aminoethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate;tert-butyl 6-[1-[(4-fluorobenzoyl)amino]ethyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate;N-[1-[5-(cyclopropanecarbonyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]-4-fluorobenzamide;N-[1-[5-(cyclopropanecarbonyl)-1-hydroxy-7,8-dihydro-6H-1,5-naphthyridin-1-ium-2-yl]ethyl]-4-fluorobenzamide;cyclopropanecarboxylic acid;4-fluorobenzoic acid;4-fluoro-N-[1-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethyl]benzamide;2,2,2-trifluoroacetic acid
CID 157193282
methane;[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 159323720
Tris(4-(4-acetamidophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213294
Tris(6-(ethylcarbamoyl)-4-(4-nitrophenyl)pyridine-2-carboxylic acid);samarium(3+)
CID 139213297
Tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213300
Tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213302
Tris(4-(4-amino-3-nitrophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium(3+)
CID 139213303
Tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213304

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid?
The IUPAC name of 6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid (CID 159348917) is 6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid is CC(=O)c1cccc(C(=O)NCc2ccc(F)cc2)n1.CC(=O)c1cccc(C(=O)O)n1.O=C(O)c1cccc(C(=O)NCc2ccc(F)cc2)[n+]1[O-].O=C(O)c1cccc(C(=O)NCc2ccc(F)cc2)n1.O=C(O)c1cccc(C(=O)O)n1.
What is the InChIKey of 6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid?
The InChIKey is NDJJYRIDMUTIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2.C14H11FN2O4.C14H11FN2O3.C8H7NO3.C7H5NO4/c1-10(19)13-3-2-4-14(18-13)15(20)17-9-11-5-7-12(16)8-6-11;15-10-6-4-9(5-7-10)8-16-13(18)11-2-1-3-12(14(19)20)17(11)21;15-10-6-4-9(5-7-10)8-16-13(18)11-2-1-3-12(17-11)14(19)20;1-5(10)6-3-2-4-7(9-6)8(11)12;9-6(10)4-2-1-3-5(8-4)7(11)12/h2-8H,9H2,1H3,(H,17,20);1-7H,8H2,(H,16,18)(H,19,20);1-7H,8H2,(H,16,18)(H,19,20);2-4H,1H3,(H,11,12);1-3H,(H,9,10)(H,11,12).
What are the key properties of 6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid?
6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid has a molecular weight of 1169.05 g/mol, XLogP of 6.75, 16 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide;6-acetylpyridine-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]-1-oxidopyridin-1-ium-2-carboxylic acid;6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylic acid;pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 159348917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).