ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane

C38H38F2N4O7 — CID 157427656

IUPACethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane
SMILESC.CC(=O)c1ccc(F)cc1.CCOC(=O)C(=O)c1cnccc1NC(=O)C(C)(C)C.O=C(O)c1cc(-c2ccc(F)cc2)nc2ccncc12
InChIInChI=1S/C15H9FN2O2.C14H18N2O4.C8H7FO.CH4/c16-10-3-1-9(2-4-10)14-7-11(15(19)20)12-8-17-6-5-13(12)18-14;1-5-20-12(18)11(17)9-8-15-7-6-10(9)16-13(19)14(2,3)4;1-6(10)7-2-4-8(9)5-3-7;/h1-8H,(H,19,20);6-8H,5H2,1-4H3,(H,15,16,19);2-5H,1H3;1H4
InChIKeyBQDODSSZTQWJFP-UHFFFAOYSA-N
MW700.74 g/mol
LogP7.61
Rot. Bonds7

About ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane

ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane (PubChem CID 157427656) has the molecular formula C38H38F2N4O7 and a molecular weight of 700.74 g/mol. Its IUPAC name is ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane.

Molecular Properties

Compound Nameethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane
PubChem CID157427656
Molecular FormulaC38H38F2N4O7
Molecular Weight700.74 g/mol
Exact Mass700.27
IUPAC Nameethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane
SMILESC.CC(=O)c1ccc(F)cc1.CCOC(=O)C(=O)c1cnccc1NC(=O)C(C)(C)C.O=C(O)c1cc(-c2ccc(F)cc2)nc2ccncc12
InChIInChI=1S/C15H9FN2O2.C14H18N2O4.C8H7FO.CH4/c16-10-3-1-9(2-4-10)14-7-11(15(19)20)12-8-17-6-5-13(12)18-14;1-5-20-12(18)11(17)9-8-15-7-6-10(9)16-13(19)14(2,3)4;1-6(10)7-2-4-8(9)5-3-7;/h1-8H,(H,19,20);6-8H,5H2,1-4H3,(H,15,16,19);2-5H,1H3;1H4
InChIKeyBQDODSSZTQWJFP-UHFFFAOYSA-N
XLogP7.61
TPSA165.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane with MolForge

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Related Compounds

ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid
CID 157358199
ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid
CID 159084260
methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate
CID 176957322
1-[2-(4-methylphenyl)-1,6-naphthyridin-4-yl]ethanone
CID 145465231
2,2-dimethyl-N-[3-(4-methylbenzoyl)-4-pyridinyl]propanamide
CID 146673955
ethyl 4-[2-(4-acetylanilino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 46298879
ethane;methyl 2-[4-(4-acetamidophenyl)phenyl]-1,6-naphthyridine-4-carboxylate
CID 144675088
2-(4-bromo-3-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;ethane
CID 144674868
ethyl 3-(2,2-dimethylpropanoylamino)pyridine-4-carboxylate
CID 139270358
4-(2,2-dimethylpropanoylamino)pyridine-3-carboxylate
CID 6932609
4-[(4-fluorophenyl)methylamino]pyridine-3-carboxylic acid
CID 81233465
N,N-diethyl-4-[4-[4-(2-methoxyethylamino)anilino]-1,6-naphthyridin-2-yl]benzamide
CID 135372770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane?
The IUPAC name of ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane (CID 157427656) is ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane.
What is the SMILES notation for ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane?
The canonical SMILES for ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane is C.CC(=O)c1ccc(F)cc1.CCOC(=O)C(=O)c1cnccc1NC(=O)C(C)(C)C.O=C(O)c1cc(-c2ccc(F)cc2)nc2ccncc12.
What is the InChIKey of ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane?
The InChIKey is BQDODSSZTQWJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O2.C14H18N2O4.C8H7FO.CH4/c16-10-3-1-9(2-4-10)14-7-11(15(19)20)12-8-17-6-5-13(12)18-14;1-5-20-12(18)11(17)9-8-15-7-6-10(9)16-13(19)14(2,3)4;1-6(10)7-2-4-8(9)5-3-7;/h1-8H,(H,19,20);6-8H,5H2,1-4H3,(H,15,16,19);2-5H,1H3;1H4.
What are the key properties of ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane?
ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane has a molecular weight of 700.74 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane is sourced from PubChem (CID 157427656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).