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

C58H64BBrN16O4 — CID 158692015

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

(9S)-N-(4-bromo-2-pyridinyl)-3-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158692015) has the molecular formula C58H64BBrN16O4 and a molecular weight of 1139.97 g/mol. Its IUPAC name is (9S)-N-(4-bromo-2-pyridinyl)-3-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: (9S)-N-(4-bromo-2-pyridinyl)-3-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158692015
• Molecular Formula: C58H64BBrN16O4
• Molecular Weight: 1139.97 g/mol
• Exact Mass: 1138.46
• IUPAC Name: (9S)-N-(4-bromo-2-pyridinyl)-3-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cc1cc(-c2cc(C)c3c(n2)N(C(=O)Nc2cc(-c4cnn(C)c4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2cc(C)c3c(n2)N(C(=O)Nc2cc(Br)ccn2)[C@H]2CCN3C2)ccn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C26H26N8O.C22H21BrN6O.C10H17BN2O2/c1-16-10-22(19-5-7-27-17(2)11-19)30-25-24(16)33-9-6-21(15-33)34(25)26(35)31-23-12-18(4-8-28-23)20-13-29-32(3)14-20;1-13-9-18(15-3-6-24-14(2)10-15)26-21-20(13)28-8-5-17(12-28)29(21)22(30)27-19-11-16(23)4-7-25-19;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h4-5,7-8,10-14,21H,6,9,15H2,1-3H3,(H,28,31,35);3-4,6-7,9-11,17H,5,8,12H2,1-2H3,(H,25,27,30);6-7H,1-5H3/t21-;17-;/m00./s1
• InChIKey: IGLWKMVPTYASDO-HBXIHFRHSA-N
• XLogP: 9.45
• TPSA: 202.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.97
LogP ≤ 5	9.45
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)-3-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of (9S)-N-(4-bromo-2-pyridinyl)-3-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158692015) is (9S)-N-(4-bromo-2-pyridinyl)-3-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-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)-3-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for (9S)-N-(4-bromo-2-pyridinyl)-3-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1cc(-c2cc(C)c3c(n2)N(C(=O)Nc2cc(-c4cnn(C)c4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2cc(C)c3c(n2)N(C(=O)Nc2cc(Br)ccn2)[C@H]2CCN3C2)ccn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

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

The InChIKey is IGLWKMVPTYASDO-HBXIHFRHSA-N. The full InChI is InChI=1S/C26H26N8O.C22H21BrN6O.C10H17BN2O2/c1-16-10-22(19-5-7-27-17(2)11-19)30-25-24(16)33-9-6-21(15-33)34(25)26(35)31-23-12-18(4-8-28-23)20-13-29-32(3)14-20;1-13-9-18(15-3-6-24-14(2)10-15)26-21-20(13)28-8-5-17(12-28)29(21)22(30)27-19-11-16(23)4-7-25-19;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h4-5,7-8,10-14,21H,6,9,15H2,1-3H3,(H,28,31,35);3-4,6-7,9-11,17H,5,8,12H2,1-2H3,(H,25,27,30);6-7H,1-5H3/t21-;17-;/m00./s1.

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

(9S)-N-(4-bromo-2-pyridinyl)-3-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1139.97 g/mol, XLogP of 9.45, 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)-3-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-3-methyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158692015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).