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

C54H60BBrF6N14O6 — CID 159945932

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

(9S)-N-(4-bromo-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (PubChem CID 159945932) has the molecular formula C54H60BBrF6N14O6 and a molecular weight of 1205.87 g/mol. Its IUPAC name is (9S)-N-(4-bromo-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.

Molecular Properties

• Compound Name: (9S)-N-(4-bromo-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
• PubChem CID: 159945932
• Molecular Formula: C54H60BBrF6N14O6
• Molecular Weight: 1205.87 g/mol
• Exact Mass: 1204.40
• IUPAC Name: (9S)-N-(4-bromo-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-c3cncn3C)ccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1)C(F)(F)F.Cn1cncc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C24H24F3N7O2.C20H19BrF3N5O2.C10H17BN2O2/c1-14(24(25,26)27)9-20(35)17-3-4-18-22(30-17)34(16-6-8-33(18)12-16)23(36)31-21-10-15(5-7-29-21)19-11-28-13-32(19)2;1-11(20(22,23)24)8-16(30)14-2-3-15-18(26-14)29(13-5-7-28(15)10-13)19(31)27-17-9-12(21)4-6-25-17;1-9(2)10(3,4)15-11(14-9)8-6-12-7-13(8)5/h3-5,7,10-11,13-14,16H,6,8-9,12H2,1-2H3,(H,29,31,36);2-4,6,9,11,13H,5,7-8,10H2,1H3,(H,25,27,31);6-7H,1-5H3/t14-,16-;11-,13-;/m00./s1
• InChIKey: OBMHGXHSAIGXOL-BTQGZSTFSA-N
• XLogP: 9.64
• TPSA: 210.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.87
LogP ≤ 5	9.64
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-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?

The IUPAC name of (9S)-N-(4-bromo-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (CID 159945932) is (9S)-N-(4-bromo-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.

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

The canonical SMILES for (9S)-N-(4-bromo-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(-c3cncn3C)ccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1)C(F)(F)F.Cn1cncc1B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is OBMHGXHSAIGXOL-BTQGZSTFSA-N. The full InChI is InChI=1S/C24H24F3N7O2.C20H19BrF3N5O2.C10H17BN2O2/c1-14(24(25,26)27)9-20(35)17-3-4-18-22(30-17)34(16-6-8-33(18)12-16)23(36)31-21-10-15(5-7-29-21)19-11-28-13-32(19)2;1-11(20(22,23)24)8-16(30)14-2-3-15-18(26-14)29(13-5-7-28(15)10-13)19(31)27-17-9-12(21)4-6-25-17;1-9(2)10(3,4)15-11(14-9)8-6-12-7-13(8)5/h3-5,7,10-11,13-14,16H,6,8-9,12H2,1-2H3,(H,29,31,36);2-4,6,9,11,13H,5,7-8,10H2,1H3,(H,25,27,31);6-7H,1-5H3/t14-,16-;11-,13-;/m00./s1.

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

(9S)-N-(4-bromo-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole has a molecular weight of 1205.87 g/mol, XLogP of 9.64, 10 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-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is sourced from PubChem (CID 159945932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).