(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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane

C60H72BBrN16O4S2 — CID 158412698

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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane

(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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane (PubChem CID 158412698) has the molecular formula C60H72BBrN16O4S2 and a molecular weight of 1236.19 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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane.

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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane
• PubChem CID: 158412698
• Molecular Formula: C60H72BBrN16O4S2
• Molecular Weight: 1236.19 g/mol
• Exact Mass: 1234.46
• 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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane
• SMILES: Cc1cc(-c2cc(C)c3c(n2)N(C(=O)Nc2cc(-c4cn(C)nc4C)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2cc(C)c3c(n2)N(C(=O)Nc2cc(Br)ccn2)[C@H]2CCN3C2)ccn1.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.S.S
• InChI: InChI=1S/C27H28N8O.C22H21BrN6O.C11H19BN2O2.2H2S/c1-16-11-23(20-6-8-28-17(2)12-20)30-26-25(16)34-10-7-21(14-34)35(26)27(36)31-24-13-19(5-9-29-24)22-15-33(4)32-18(22)3;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;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12;;/h5-6,8-9,11-13,15,21H,7,10,14H2,1-4H3,(H,29,31,36);3-4,6-7,9-11,17H,5,8,12H2,1-2H3,(H,25,27,30);7H,1-6H3;2*1H2/t21-;17-;;;/m00.../s1
• InChIKey: GZMUUOCWWLUUBC-VAKICNAXSA-N
• XLogP: 10.30
• TPSA: 202.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.19
LogP ≤ 5	10.30
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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane?

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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane (CID 158412698) 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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane.

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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane?

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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane is Cc1cc(-c2cc(C)c3c(n2)N(C(=O)Nc2cc(-c4cn(C)nc4C)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2cc(C)c3c(n2)N(C(=O)Nc2cc(Br)ccn2)[C@H]2CCN3C2)ccn1.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.S.S.

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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane?

The InChIKey is GZMUUOCWWLUUBC-VAKICNAXSA-N. The full InChI is InChI=1S/C27H28N8O.C22H21BrN6O.C11H19BN2O2.2H2S/c1-16-11-23(20-6-8-28-17(2)12-20)30-26-25(16)34-10-7-21(14-34)35(26)27(36)31-24-13-19(5-9-29-24)22-15-33(4)32-18(22)3;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;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12;;/h5-6,8-9,11-13,15,21H,7,10,14H2,1-4H3,(H,29,31,36);3-4,6-7,9-11,17H,5,8,12H2,1-2H3,(H,25,27,30);7H,1-6H3;2*1H2/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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane?

(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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane has a molecular weight of 1236.19 g/mol, XLogP of 10.30, 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)-N-[4-(1,3-dimethylpyrazol-4-yl)-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;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane is sourced from PubChem (CID 158412698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).