5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine

C69H56BBr3Cl4F9N11O11S2 — CID 164962679

About 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine

5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine (PubChem CID 164962679) has the molecular formula C69H56BBr3Cl4F9N11O11S2 and a molecular weight of 1842.72 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

• Compound Name: 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine
• PubChem CID: 164962679
• Molecular Formula: C69H56BBr3Cl4F9N11O11S2
• Molecular Weight: 1842.72 g/mol
• Exact Mass: 1836.99
• IUPAC Name: 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine
• SMILES: CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.COC(=O)c1cnc(Cl)c(Br)c1.NCc1cccc(OC(F)(F)F)c1.Nc1nc2ccc(-c3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)cnc3Cl)cc2s1.O=C(NCc1cccc(OC(F)(F)F)c1)c1cnc(Cl)c(Br)c1.O=C(O)c1cnc(Cl)c(Br)c1
• InChI: InChI=1S/C21H14ClF3N4O2S.C14H9BrClF3N2O2.C13H17BN2O2S.C8H8F3NO.C7H5BrClNO2.C6H3BrClNO2/c22-18-15(12-4-5-16-17(8-12)32-20(26)29-16)7-13(10-27-18)19(30)28-9-11-2-1-3-14(6-11)31-21(23,24)25;15-11-5-9(7-20-12(11)16)13(22)21-6-8-2-1-3-10(4-8)23-14(17,18)19;1-12(2)13(3,4)18-14(17-12)8-5-6-9-10(7-8)19-11(15)16-9;9-8(10,11)13-7-3-1-2-6(4-7)5-12;1-12-7(11)4-2-5(8)6(9)10-3-4;7-4-1-3(6(10)11)2-9-5(4)8/h1-8,10H,9H2,(H2,26,29)(H,28,30);1-5,7H,6H2,(H,21,22);5-7H,1-4H3,(H2,15,16);1-4H,5,12H2;2-3H,1H3;1-2H,(H,10,11)
• InChIKey: CBBXQNSJEXDBJJ-UHFFFAOYSA-N
• XLogP: 18.45
• TPSA: 323.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.72
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine?

The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine (CID 164962679) is 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine.

What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine?

The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine is CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.COC(=O)c1cnc(Cl)c(Br)c1.NCc1cccc(OC(F)(F)F)c1.Nc1nc2ccc(-c3cc(C(=O)NCc4cccc(OC(F)(F)F)c4)cnc3Cl)cc2s1.O=C(NCc1cccc(OC(F)(F)F)c1)c1cnc(Cl)c(Br)c1.O=C(O)c1cnc(Cl)c(Br)c1.

What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine?

The InChIKey is CBBXQNSJEXDBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2S.C14H9BrClF3N2O2.C13H17BN2O2S.C8H8F3NO.C7H5BrClNO2.C6H3BrClNO2/c22-18-15(12-4-5-16-17(8-12)32-20(26)29-16)7-13(10-27-18)19(30)28-9-11-2-1-3-14(6-11)31-21(23,24)25;15-11-5-9(7-20-12(11)16)13(22)21-6-8-2-1-3-10(4-8)23-14(17,18)19;1-12(2)13(3,4)18-14(17-12)8-5-6-9-10(7-8)19-11(15)16-9;9-8(10,11)13-7-3-1-2-6(4-7)5-12;1-12-7(11)4-2-5(8)6(9)10-3-4;7-4-1-3(6(10)11)2-9-5(4)8/h1-8,10H,9H2,(H2,26,29)(H,28,30);1-5,7H,6H2,(H,21,22);5-7H,1-4H3,(H2,15,16);1-4H,5,12H2;2-3H,1H3;1-2H,(H,10,11).

What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine?

5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 1842.72 g/mol, XLogP of 18.45, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-1,3-benzothiazol-6-yl)-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;5-bromo-6-chloropyridine-3-carboxylic acid;5-bromo-6-chloro-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxamide;methyl 5-bromo-6-chloropyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;[3-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 164962679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).