benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid

C92H78F6N16O24 — CID 158613004

About benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid

benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid (PubChem CID 158613004) has the molecular formula C92H78F6N16O24 and a molecular weight of 1905.71 g/mol. Its IUPAC name is benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid
• PubChem CID: 158613004
• Molecular Formula: C92H78F6N16O24
• Molecular Weight: 1905.71 g/mol
• Exact Mass: 1904.53
• IUPAC Name: benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid
• SMILES: CCOC(=O)Cn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O.CCOC(=O)Cn1cc(C(=O)O)ccc1=O.CCOC(=O)Cn1cc(C(=O)OCc2ccccc2)ccc1=O.O=C(O)Cn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O.O=C(O)c1ccc(=O)[nH]c1.O=C(OCc1ccccc1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C24H19F3N6O4.C22H15F3N6O4.C17H17NO5.C13H11NO3.C10H11NO5.C6H5NO3/c1-2-37-22(35)14-32-13-16(5-8-21(32)34)23(36)30-20-7-6-17(12-29-20)33-19(24(25,26)27)10-18(31-33)15-4-3-9-28-11-15;23-22(24,25)17-8-16(13-2-1-7-26-9-13)29-31(17)15-4-5-18(27-10-15)28-21(35)14-3-6-19(32)30(11-14)12-20(33)34;1-2-22-16(20)11-18-10-14(8-9-15(18)19)17(21)23-12-13-6-4-3-5-7-13;15-12-7-6-11(8-14-12)13(16)17-9-10-4-2-1-3-5-10;1-2-16-9(13)6-11-5-7(10(14)15)3-4-8(11)12;8-5-2-1-4(3-7-5)6(9)10/h3-13H,2,14H2,1H3,(H,29,30,36);1-11H,12H2,(H,33,34)(H,27,28,35);3-10H,2,11-12H2,1H3;1-8H,9H2,(H,14,15);3-5H,2,6H2,1H3,(H,14,15);1-3H,(H,7,8)(H,9,10)
• InChIKey: HXBGYINYEMCVNC-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 542.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1905.71
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid?

The IUPAC name of benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid (CID 158613004) is benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid.

What is the SMILES notation for benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid?

The canonical SMILES for benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid is CCOC(=O)Cn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O.CCOC(=O)Cn1cc(C(=O)O)ccc1=O.CCOC(=O)Cn1cc(C(=O)OCc2ccccc2)ccc1=O.O=C(O)Cn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O.O=C(O)c1ccc(=O)[nH]c1.O=C(OCc1ccccc1)c1ccc(=O)[nH]c1.

What is the InChIKey of benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid?

The InChIKey is HXBGYINYEMCVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O4.C22H15F3N6O4.C17H17NO5.C13H11NO3.C10H11NO5.C6H5NO3/c1-2-37-22(35)14-32-13-16(5-8-21(32)34)23(36)30-20-7-6-17(12-29-20)33-19(24(25,26)27)10-18(31-33)15-4-3-9-28-11-15;23-22(24,25)17-8-16(13-2-1-7-26-9-13)29-31(17)15-4-5-18(27-10-15)28-21(35)14-3-6-19(32)30(11-14)12-20(33)34;1-2-22-16(20)11-18-10-14(8-9-15(18)19)17(21)23-12-13-6-4-3-5-7-13;15-12-7-6-11(8-14-12)13(16)17-9-10-4-2-1-3-5-10;1-2-16-9(13)6-11-5-7(10(14)15)3-4-8(11)12;8-5-2-1-4(3-7-5)6(9)10/h3-13H,2,14H2,1H3,(H,29,30,36);1-11H,12H2,(H,33,34)(H,27,28,35);3-10H,2,11-12H2,1H3;1-8H,9H2,(H,14,15);3-5H,2,6H2,1H3,(H,14,15);1-3H,(H,7,8)(H,9,10).

What are the key properties of benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid?

benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid has a molecular weight of 1905.71 g/mol, XLogP of 9.85, 27 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylate;benzyl 6-oxo-1H-pyridine-3-carboxylate;1-(2-ethoxy-2-oxoethyl)-6-oxopyridine-3-carboxylic acid;ethyl 2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetate;6-oxo-1H-pyridine-3-carboxylic acid;2-[2-oxo-5-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]-1-pyridinyl]acetic acid is sourced from PubChem (CID 158613004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).