tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid

C93H95BCl3F3N18O19 — CID 167629475

About tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid

tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid (PubChem CID 167629475) has the molecular formula C93H95BCl3F3N18O19 and a molecular weight of 1943.05 g/mol. Its IUPAC name is tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid
• PubChem CID: 167629475
• Molecular Formula: C93H95BCl3F3N18O19
• Molecular Weight: 1943.05 g/mol
• Exact Mass: 1940.61
• IUPAC Name: tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid
• SMILES: COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccncc3)cn2)cnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)cnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)OC(C)(C)C)cn2)cnn1C)c1cc(F)cnc1Cl.Cn1ncc(-c2ccc(C(=O)OC(C)(C)C)cn2)c1C(=O)O
• InChI: InChI=1S/C25H21ClFN5O3.C23H24ClFN4O4.C19H16ClFN4O4.C15H17N3O4.C11H17BN2O4/c1-15(19-10-18(27)13-30-25(19)26)35-24(34)11-22-20(14-31-32(22)2)21-4-3-17(12-29-21)23(33)9-16-5-7-28-8-6-16;1-13(16-8-15(25)11-27-21(16)24)32-20(30)9-19-17(12-28-29(19)5)18-7-6-14(10-26-18)22(31)33-23(2,3)4;1-10(13-5-12(21)8-23-18(13)20)29-17(26)6-16-14(9-24-25(16)2)15-4-3-11(7-22-15)19(27)28;1-15(2,3)22-14(21)9-5-6-11(16-7-9)10-8-17-18(4)12(10)13(19)20;1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4/h3-8,10,12-15H,9,11H2,1-2H3;6-8,10-13H,9H2,1-5H3;3-5,7-10H,6H2,1-2H3,(H,27,28);5-8H,1-4H3,(H,19,20);5H,6-7H2,1-4H3/t15-;13-;10-;;/m111../s1
• InChIKey: NOWJHAIKTLEQMG-TXJDVROUSA-N
• XLogP: 14.13
• TPSA: 460.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.05
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

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 tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid?

The IUPAC name of tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid (CID 167629475) is tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid.

What is the SMILES notation for tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid?

The canonical SMILES for tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid is COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)Cc3ccncc3)cn2)cnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)cnn1C)c1cc(F)cnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)OC(C)(C)C)cn2)cnn1C)c1cc(F)cnc1Cl.Cn1ncc(-c2ccc(C(=O)OC(C)(C)C)cn2)c1C(=O)O.

What is the InChIKey of tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid?

The InChIKey is NOWJHAIKTLEQMG-TXJDVROUSA-N. The full InChI is InChI=1S/C25H21ClFN5O3.C23H24ClFN4O4.C19H16ClFN4O4.C15H17N3O4.C11H17BN2O4/c1-15(19-10-18(27)13-30-25(19)26)35-24(34)11-22-20(14-31-32(22)2)21-4-3-17(12-29-21)23(33)9-16-5-7-28-8-6-16;1-13(16-8-15(25)11-27-21(16)24)32-20(30)9-19-17(12-28-29(19)5)18-7-6-14(10-26-18)22(31)33-23(2,3)4;1-10(13-5-12(21)8-23-18(13)20)29-17(26)6-16-14(9-24-25(16)2)15-4-3-11(7-22-15)19(27)28;1-15(2,3)22-14(21)9-5-6-11(16-7-9)10-8-17-18(4)12(10)13(19)20;1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4/h3-8,10,12-15H,9,11H2,1-2H3;6-8,10-13H,9H2,1-5H3;3-5,7-10H,6H2,1-2H3,(H,27,28);5-8H,1-4H3,(H,19,20);5H,6-7H2,1-4H3/t15-;13-;10-;;/m111../s1.

What are the key properties of tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid?

tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid has a molecular weight of 1943.05 g/mol, XLogP of 14.13, 25 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[1-methyl-4-[5-(2-pyridin-4-ylacetyl)-2-pyridinyl]pyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 167629475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).