[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate

C78H95B4BrCl2FN17O24 — CID 167626275

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate (PubChem CID 167626275) has the molecular formula C78H95B4BrCl2FN17O24 and a molecular weight of 1867.77 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate
• PubChem CID: 167626275
• Molecular Formula: C78H95B4BrCl2FN17O24
• Molecular Weight: 1867.77 g/mol
• Exact Mass: 1865.57
• IUPAC Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate
• SMILES: CC1(C)COB(B2OCC(C)(C)CO2)OC1.COC(=O)c1c(-c2ccc3c(n2)OCC(=O)N3)cnn1C.COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.COC(=O)c1c(Br)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)cnn1C)c1cc(F)cnc1Cl.O=C1COc2nc(Cl)ccc2N1
• InChI: InChI=1S/C20H17ClFN5O4.C13H12N4O4.2C11H17BN2O4.C10H20B2O4.C7H5ClN2O2.C6H7BrN2O2/c1-10(12-5-11(22)7-23-19(12)21)31-18(29)6-16-13(8-24-27(16)2)14-3-4-15-20(26-14)30-9-17(28)25-15;1-17-11(13(19)20-2)7(5-14-17)8-3-4-9-12(16-8)21-6-10(18)15-9;2*1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12;8-5-2-1-4-7(10-5)12-3-6(11)9-4;1-9-5(6(10)11-2)4(7)3-8-9/h3-5,7-8,10H,6,9H2,1-2H3,(H,25,28);3-5H,6H2,1-2H3,(H,15,18);2*5H,6-7H2,1-4H3;5-8H2,1-4H3;1-2H,3H2,(H,9,11);3H,1-2H3/t10-;;;;;;/m1....../s1
• InChIKey: NDMSFSNWLNJXIF-LRBQOXQPSA-N
• XLogP: 6.62
• TPSA: 460.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 13
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.77
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate?

The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate (CID 167626275) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate.

What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate?

The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate is CC1(C)COB(B2OCC(C)(C)CO2)OC1.COC(=O)c1c(-c2ccc3c(n2)OCC(=O)N3)cnn1C.COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.COC(=O)c1c(Br)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ccc3c(n2)OCC(=O)N3)cnn1C)c1cc(F)cnc1Cl.O=C1COc2nc(Cl)ccc2N1.

What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate?

The InChIKey is NDMSFSNWLNJXIF-LRBQOXQPSA-N. The full InChI is InChI=1S/C20H17ClFN5O4.C13H12N4O4.2C11H17BN2O4.C10H20B2O4.C7H5ClN2O2.C6H7BrN2O2/c1-10(12-5-11(22)7-23-19(12)21)31-18(29)6-16-13(8-24-27(16)2)14-3-4-15-20(26-14)30-9-17(28)25-15;1-17-11(13(19)20-2)7(5-14-17)8-3-4-9-12(16-8)21-6-10(18)15-9;2*1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4;1-9(2)5-13-11(14-6-9)12-15-7-10(3,4)8-16-12;8-5-2-1-4-7(10-5)12-3-6(11)9-4;1-9-5(6(10)11-2)4(7)3-8-9/h3-5,7-8,10H,6,9H2,1-2H3,(H,25,28);3-5H,6H2,1-2H3,(H,15,18);2*5H,6-7H2,1-4H3;5-8H2,1-4H3;1-2H,3H2,(H,9,11);3H,1-2H3/t10-;;;;;;/m1....../s1.

What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate?

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate has a molecular weight of 1867.77 g/mol, XLogP of 6.62, 13 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazol-5-yl]acetate;6-chloro-1H-pyrido[2,3-b][1,4]oxazin-2-one;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;methyl 4-bromo-1-methylpyrazole-5-carboxylate;bis(methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate);methyl 1-methyl-4-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)pyrazole-5-carboxylate is sourced from PubChem (CID 167626275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).