(9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C32H32BClF6N8O2 — CID 159249896

About (9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 159249896) has the molecular formula C32H32BClF6N8O2 and a molecular weight of 720.92 g/mol. Its IUPAC name is (9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

• Compound Name: (9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• PubChem CID: 159249896
• Molecular Formula: C32H32BClF6N8O2
• Molecular Weight: 720.92 g/mol
• Exact Mass: 720.23
• IUPAC Name: (9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
• SMILES: Cc1ccc(-c2nc3c(cc2C(F)(F)F)N2CC[C@@H](C2)N3)cn1.Cc1ccc(B(O)O)cn1.FC(F)(F)c1cc2c(nc1Cl)N[C@H]1CCN2C1
• InChI: InChI=1S/C16H15F3N4.C10H9ClF3N3.C6H8BNO2/c1-9-2-3-10(7-20-9)14-12(16(17,18)19)6-13-15(22-14)21-11-4-5-23(13)8-11;11-8-6(10(12,13)14)3-7-9(16-8)15-5-1-2-17(7)4-5;1-5-2-3-6(4-8-5)7(9)10/h2-3,6-7,11H,4-5,8H2,1H3,(H,21,22);3,5H,1-2,4H2,(H,15,16);2-4,9-10H,1H3/t11-;5-;/m00./s1
• InChIKey: KVDSAOKVOMEMAO-ILTYMCRGSA-N
• XLogP: 5.30
• TPSA: 122.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.92
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 (9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The IUPAC name of (9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 159249896) is (9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

What is the SMILES notation for (9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The canonical SMILES for (9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Cc1ccc(-c2nc3c(cc2C(F)(F)F)N2CC[C@@H](C2)N3)cn1.Cc1ccc(B(O)O)cn1.FC(F)(F)c1cc2c(nc1Cl)N[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

The InChIKey is KVDSAOKVOMEMAO-ILTYMCRGSA-N. The full InChI is InChI=1S/C16H15F3N4.C10H9ClF3N3.C6H8BNO2/c1-9-2-3-10(7-20-9)14-12(16(17,18)19)6-13-15(22-14)21-11-4-5-23(13)8-11;11-8-6(10(12,13)14)3-7-9(16-8)15-5-1-2-17(7)4-5;1-5-2-3-6(4-8-5)7(9)10/h2-3,6-7,11H,4-5,8H2,1H3,(H,21,22);3,5H,1-2,4H2,(H,15,16);2-4,9-10H,1H3/t11-;5-;/m00./s1.

What are the key properties of (9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?

(9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 720.92 g/mol, XLogP of 5.30, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;(6-methyl-3-pyridinyl)boronic acid;(9S)-5-(6-methyl-3-pyridinyl)-4-(trifluoromethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 159249896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).