5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

C89H82BBr2Cl6F3N10O16 — CID 162176546

About 5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (PubChem CID 162176546) has the molecular formula C89H82BBr2Cl6F3N10O16 and a molecular weight of 1989.03 g/mol. Its IUPAC name is 5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• PubChem CID: 162176546
• Molecular Formula: C89H82BBr2Cl6F3N10O16
• Molecular Weight: 1989.03 g/mol
• Exact Mass: 1983.25
• IUPAC Name: 5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• SMILES: COC(=O)c1cncc(-c2cnc(C)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)c1.COC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.COC(=O)c1cncc(Br)c1.Cc1ncc(-c2cncc(C(=O)N(C)C)c2)cc1OC(C)c1c(Cl)ccc(F)c1Cl.Cc1ncc(-c2cncc(C(=O)O)c2)cc1OC(C)c1c(Cl)ccc(F)c1Cl.O=C(O)c1cncc(Br)c1.[H][2H]
• InChI: InChI=1S/C22H20Cl2FN3O2.C21H17Cl2FN2O3.C20H15Cl2FN2O3.C13H18BNO4.C7H6BrNO2.C6H4BrNO2.H2/c1-12-19(30-13(2)20-17(23)5-6-18(25)21(20)24)8-15(11-27-12)14-7-16(10-26-9-14)22(29)28(3)4;1-11-18(29-12(2)19-16(22)4-5-17(24)20(19)23)7-14(10-26-11)13-6-15(9-25-8-13)21(27)28-3;1-10-17(28-11(2)18-15(21)3-4-16(23)19(18)22)6-13(9-25-10)12-5-14(20(26)27)8-24-7-12;1-12(2)13(3,4)19-14(18-12)10-6-9(7-15-8-10)11(16)17-5;1-11-7(10)5-2-6(8)4-9-3-5;7-5-1-4(6(9)10)2-8-3-5;/h5-11,13H,1-4H3;4-10,12H,1-3H3;3-9,11H,1-2H3,(H,26,27);6-8H,1-5H3;2-4H,1H3;1-3H,(H,9,10);1H/i;;;;;;1+1
• InChIKey: ZOLVVWJLNZPSBZ-KTTJZPQESA-N
• XLogP: 21.89
• TPSA: 335.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.03
LogP ≤ 5	21.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?

The IUPAC name of 5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (CID 162176546) is 5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.

What is the SMILES notation for 5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?

The canonical SMILES for 5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is COC(=O)c1cncc(-c2cnc(C)c(OC(C)c3c(Cl)ccc(F)c3Cl)c2)c1.COC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.COC(=O)c1cncc(Br)c1.Cc1ncc(-c2cncc(C(=O)N(C)C)c2)cc1OC(C)c1c(Cl)ccc(F)c1Cl.Cc1ncc(-c2cncc(C(=O)O)c2)cc1OC(C)c1c(Cl)ccc(F)c1Cl.O=C(O)c1cncc(Br)c1.[H][2H].

What is the InChIKey of 5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?

The InChIKey is ZOLVVWJLNZPSBZ-KTTJZPQESA-N. The full InChI is InChI=1S/C22H20Cl2FN3O2.C21H17Cl2FN2O3.C20H15Cl2FN2O3.C13H18BNO4.C7H6BrNO2.C6H4BrNO2.H2/c1-12-19(30-13(2)20-17(23)5-6-18(25)21(20)24)8-15(11-27-12)14-7-16(10-26-9-14)22(29)28(3)4;1-11-18(29-12(2)19-16(22)4-5-17(24)20(19)23)7-14(10-26-11)13-6-15(9-25-8-13)21(27)28-3;1-10-17(28-11(2)18-15(21)3-4-16(23)19(18)22)6-13(9-25-10)12-5-14(20(26)27)8-24-7-12;1-12(2)13(3,4)19-14(18-12)10-6-9(7-15-8-10)11(16)17-5;1-11-7(10)5-2-6(8)4-9-3-5;7-5-1-4(6(9)10)2-8-3-5;/h5-11,13H,1-4H3;4-10,12H,1-3H3;3-9,11H,1-2H3,(H,26,27);6-8H,1-5H3;2-4H,1H3;1-3H,(H,9,10);1H/i;;;;;;1+1.

What are the key properties of 5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?

5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate has a molecular weight of 1989.03 g/mol, XLogP of 21.89, 19 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyridine-3-carboxylic acid;deuterium monohydride;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide;5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-bromopyridine-3-carboxylate;methyl 5-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyridine-3-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 162176546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).