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

C54H56BBrN16O4 — CID 159536131

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

(9S)-N-(4-bromo-2-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 159536131) has the molecular formula C54H56BBrN16O4 and a molecular weight of 1083.87 g/mol. Its IUPAC name is (9S)-N-(4-bromo-2-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: (9S)-N-(4-bromo-2-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 159536131
• Molecular Formula: C54H56BBrN16O4
• Molecular Weight: 1083.87 g/mol
• Exact Mass: 1082.39
• IUPAC Name: (9S)-N-(4-bromo-2-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: CC1(C)OB(c2cn[nH]c2)OC1(C)C.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cn[nH]c4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(Br)ccn2)[C@H]2CCN3C2)ccn1
• InChI: InChI=1S/C24H22N8O.C21H19BrN6O.C9H15BN2O2/c1-15-10-17(5-7-25-15)20-2-3-21-23(29-20)32(19-6-9-31(21)14-19)24(33)30-22-11-16(4-8-26-22)18-12-27-28-13-18;1-13-10-14(4-7-23-13)17-2-3-18-20(25-17)28(16-6-9-27(18)12-16)21(29)26-19-11-15(22)5-8-24-19;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h2-5,7-8,10-13,19H,6,9,14H2,1H3,(H,27,28)(H,26,30,33);2-5,7-8,10-11,16H,6,9,12H2,1H3,(H,24,26,29);5-6H,1-4H3,(H,11,12)/t19-;16-;/m00./s1
• InChIKey: MDPOGLLIEZUDAZ-SUYYYIOHSA-N
• XLogP: 8.82
• TPSA: 224.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.87
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of (9S)-N-(4-bromo-2-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 159536131) is (9S)-N-(4-bromo-2-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

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

The canonical SMILES for (9S)-N-(4-bromo-2-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cn[nH]c4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(Br)ccn2)[C@H]2CCN3C2)ccn1.

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

The InChIKey is MDPOGLLIEZUDAZ-SUYYYIOHSA-N. The full InChI is InChI=1S/C24H22N8O.C21H19BrN6O.C9H15BN2O2/c1-15-10-17(5-7-25-15)20-2-3-21-23(29-20)32(19-6-9-31(21)14-19)24(33)30-22-11-16(4-8-26-22)18-12-27-28-13-18;1-13-10-14(4-7-23-13)17-2-3-18-20(25-17)28(16-6-9-27(18)12-16)21(29)26-19-11-15(22)5-8-24-19;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h2-5,7-8,10-13,19H,6,9,14H2,1H3,(H,27,28)(H,26,30,33);2-5,7-8,10-11,16H,6,9,12H2,1H3,(H,24,26,29);5-6H,1-4H3,(H,11,12)/t19-;16-;/m00./s1.

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

(9S)-N-(4-bromo-2-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1083.87 g/mol, XLogP of 8.82, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(4-bromo-2-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 159536131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).