(9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C58H58BBrF6N16O4 — CID 158340006

About (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

(9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158340006) has the molecular formula C58H58BBrF6N16O4 and a molecular weight of 1247.91 g/mol. Its IUPAC name is (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158340006
• Molecular Formula: C58H58BBrF6N16O4
• Molecular Weight: 1247.91 g/mol
• Exact Mass: 1246.40
• IUPAC Name: (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cc1nn(C)cc1-c1ccnc(NC(=O)N2c3nc(-c4ccnc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.O=C(Nc1cc(Br)ccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C26H23F3N8O.C21H16BrF3N6O.C11H19BN2O2/c1-15-19(14-35(2)34-15)16-5-9-31-23(12-16)33-25(38)37-18-7-10-36(13-18)21-4-3-20(32-24(21)37)17-6-8-30-22(11-17)26(27,28)29;22-13-4-7-27-18(10-13)29-20(32)31-14-5-8-30(11-14)16-2-1-15(28-19(16)31)12-3-6-26-17(9-12)21(23,24)25;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12/h3-6,8-9,11-12,14,18H,7,10,13H2,1-2H3,(H,31,33,38);1-4,6-7,9-10,14H,5,8,11H2,(H,27,29,32);7H,1-6H3/t18-;14-;/m00./s1
• InChIKey: GRASPJRMQVVCOQ-LOSRQRRDSA-N
• XLogP: 10.88
• TPSA: 202.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.91
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158340006) is (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1nn(C)cc1-c1ccnc(NC(=O)N2c3nc(-c4ccnc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.O=C(Nc1cc(Br)ccn1)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is GRASPJRMQVVCOQ-LOSRQRRDSA-N. The full InChI is InChI=1S/C26H23F3N8O.C21H16BrF3N6O.C11H19BN2O2/c1-15-19(14-35(2)34-15)16-5-9-31-23(12-16)33-25(38)37-18-7-10-36(13-18)21-4-3-20(32-24(21)37)17-6-8-30-22(11-17)26(27,28)29;22-13-4-7-27-18(10-13)29-20(32)31-14-5-8-30(11-14)16-2-1-15(28-19(16)31)12-3-6-26-17(9-12)21(23,24)25;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12/h3-6,8-9,11-12,14,18H,7,10,13H2,1-2H3,(H,31,33,38);1-4,6-7,9-10,14H,5,8,11H2,(H,27,29,32);7H,1-6H3/t18-;14-;/m00./s1.

What are the key properties of (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

(9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1247.91 g/mol, XLogP of 10.88, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(4-bromo-2-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158340006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).