5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C81H73BBr5ClF3N9O10S — CID 157218934

About 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 157218934) has the molecular formula C81H73BBr5ClF3N9O10S and a molecular weight of 1867.37 g/mol. Its IUPAC name is 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 157218934
• Molecular Formula: C81H73BBr5ClF3N9O10S
• Molecular Weight: 1867.37 g/mol
• Exact Mass: 1861.09
• IUPAC Name: 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.CON(C)C(=O)c1cc(Br)ccc1F.Cn1nc(-c2ccccn2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cn1nc(-c2ccccn2)c2cc(Br)ccc21.O=C(O)c1cc(Br)ccc1F.O=C(c1ccccn1)c1cc(Br)ccc1F
• InChI: InChI=1S/C21H21BrClNO3S.C19H22BN3O2.C13H10BrN3.C12H7BrFNO.C9H9BrFNO2.C7H4BrFO2/c1-11-10-14-18(28-20(22)24-14)16(12-6-8-13(23)9-7-12)15(11)17(19(25)26-5)27-21(2,3)4;1-18(2)19(3,4)25-20(24-18)13-9-10-16-14(12-13)17(22-23(16)5)15-8-6-7-11-21-15;1-17-12-6-5-9(14)8-10(12)13(16-17)11-4-2-3-7-15-11;13-8-4-5-10(14)9(7-8)12(16)11-3-1-2-6-15-11;1-12(14-2)9(13)7-5-6(10)3-4-8(7)11;8-4-1-2-6(9)5(3-4)7(10)11/h6-10,17H,1-5H3;6-12H,1-5H3;2-8H,1H3;1-7H;3-5H,1-2H3;1-3H,(H,10,11)/t17-;;;;;/m0...../s1
• InChIKey: ASTGCZHUJJBJBM-VCPBINOTSA-N
• XLogP: 20.77
• TPSA: 225.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.37
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 157218934) is 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is COC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Br)sc2c1-c1ccc(Cl)cc1.CON(C)C(=O)c1cc(Br)ccc1F.Cn1nc(-c2ccccn2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cn1nc(-c2ccccn2)c2cc(Br)ccc21.O=C(O)c1cc(Br)ccc1F.O=C(c1ccccn1)c1cc(Br)ccc1F.

What is the InChIKey of 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is ASTGCZHUJJBJBM-VCPBINOTSA-N. The full InChI is InChI=1S/C21H21BrClNO3S.C19H22BN3O2.C13H10BrN3.C12H7BrFNO.C9H9BrFNO2.C7H4BrFO2/c1-11-10-14-18(28-20(22)24-14)16(12-6-8-13(23)9-7-12)15(11)17(19(25)26-5)27-21(2,3)4;1-18(2)19(3,4)25-20(24-18)13-9-10-16-14(12-13)17(22-23(16)5)15-8-6-7-11-21-15;1-17-12-6-5-9(14)8-10(12)13(16-17)11-4-2-3-7-15-11;13-8-4-5-10(14)9(7-8)12(16)11-3-1-2-6-15-11;1-12(14-2)9(13)7-5-6(10)3-4-8(7)11;8-4-1-2-6(9)5(3-4)7(10)11/h6-10,17H,1-5H3;6-12H,1-5H3;2-8H,1H3;1-7H;3-5H,1-2H3;1-3H,(H,10,11)/t17-;;;;;/m0...../s1.

What are the key properties of 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 1867.37 g/mol, XLogP of 20.77, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluorobenzoic acid;5-bromo-2-fluoro-N-methoxy-N-methylbenzamide;(5-bromo-2-fluorophenyl)-pyridin-2-ylmethanone;5-bromo-1-methyl-3-pyridin-2-ylindazole;methyl (2S)-2-[2-bromo-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;1-methyl-3-pyridin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 157218934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).