2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid

C71H59BBr3Cl3F9N9O8S3 — CID 167641366

About 2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid

2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid (PubChem CID 167641366) has the molecular formula C71H59BBr3Cl3F9N9O8S3 and a molecular weight of 1790.37 g/mol. Its IUPAC name is 2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid.

Molecular Properties

• Compound Name: 2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid
• PubChem CID: 167641366
• Molecular Formula: C71H59BBr3Cl3F9N9O8S3
• Molecular Weight: 1790.37 g/mol
• Exact Mass: 1785.02
• IUPAC Name: 2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid
• SMILES: CC(C)c1sc(Br)nc1-c1ccc(Cl)c(C(F)(F)F)c1.CC(C)c1sc(Nc2ncc(-c3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1.COC(=O)c1cc(Br)cnc1N.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(C(C)C)s1.OB(O)c1ccccc1
• InChI: InChI=1S/C25H19ClF3N3O2S.C20H16BrClF3N3O2S.C13H10BrClF3NS.C7H7BrN2O2.C6H7BO2/c1-13(2)21-20(15-8-9-19(26)18(11-15)25(27,28)29)31-24(35-21)32-22-17(23(33)34)10-16(12-30-22)14-6-4-3-5-7-14;1-9(2)16-15(10-4-5-14(22)13(6-10)20(23,24)25)27-19(31-16)28-17-12(18(29)30-3)7-11(21)8-26-17;1-6(2)11-10(19-12(14)20-11)7-3-4-9(15)8(5-7)13(16,17)18;1-12-7(11)5-2-4(8)3-10-6(5)9;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3,(H,33,34)(H,30,31,32);4-9H,1-3H3,(H,26,27,28);3-6H,1-2H3;2-3H,1H3,(H2,9,10);1-5,8-9H
• InChIKey: PEZPSCKVOAFZLP-UHFFFAOYSA-N
• XLogP: 22.35
• TPSA: 257.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.37
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid?

The IUPAC name of 2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid (CID 167641366) is 2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid.

What is the SMILES notation for 2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid?

The canonical SMILES for 2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid is CC(C)c1sc(Br)nc1-c1ccc(Cl)c(C(F)(F)F)c1.CC(C)c1sc(Nc2ncc(-c3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(C(F)(F)F)c1.COC(=O)c1cc(Br)cnc1N.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(C(F)(F)F)c2)c(C(C)C)s1.OB(O)c1ccccc1.

What is the InChIKey of 2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid?

The InChIKey is PEZPSCKVOAFZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2S.C20H16BrClF3N3O2S.C13H10BrClF3NS.C7H7BrN2O2.C6H7BO2/c1-13(2)21-20(15-8-9-19(26)18(11-15)25(27,28)29)31-24(35-21)32-22-17(23(33)34)10-16(12-30-22)14-6-4-3-5-7-14;1-9(2)16-15(10-4-5-14(22)13(6-10)20(23,24)25)27-19(31-16)28-17-12(18(29)30-3)7-11(21)8-26-17;1-6(2)11-10(19-12(14)20-11)7-3-4-9(15)8(5-7)13(16,17)18;1-12-7(11)5-2-4(8)3-10-6(5)9;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3,(H,33,34)(H,30,31,32);4-9H,1-3H3,(H,26,27,28);3-6H,1-2H3;2-3H,1H3,(H2,9,10);1-5,8-9H.

What are the key properties of 2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid?

2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid has a molecular weight of 1790.37 g/mol, XLogP of 22.35, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazole;2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid is sourced from PubChem (CID 167641366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).