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

C54H66BBrF6N12O8S4 — CID 160617806

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

(9S)-N-(4-bromo-2-pyridinyl)-5-[(3R)-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-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole;sulfane (PubChem CID 160617806) has the molecular formula C54H66BBrF6N12O8S4 and a molecular weight of 1344.17 g/mol. Its IUPAC name is (9S)-N-(4-bromo-2-pyridinyl)-5-[(3R)-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-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole;sulfane.

Molecular Properties

• Compound Name: (9S)-N-(4-bromo-2-pyridinyl)-5-[(3R)-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-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole;sulfane
• PubChem CID: 160617806
• Molecular Formula: C54H66BBrF6N12O8S4
• Molecular Weight: 1344.17 g/mol
• Exact Mass: 1342.32
• IUPAC Name: (9S)-N-(4-bromo-2-pyridinyl)-5-[(3R)-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-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole;sulfane
• SMILES: C[C@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1)C(F)(F)F.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@@H](C)C(F)(F)F)ccc4N4CC[C@H]3C4)c2)o1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)o1.S.S.S.S
• InChI: InChI=1S/C24H23F3N6O3.C20H19BrF3N5O2.C10H16BNO3.4H2S/c1-13(24(25,26)27)9-19(34)17-3-4-18-22(30-17)33(16-6-8-32(18)12-16)23(35)31-21-10-15(5-7-28-21)20-11-29-14(2)36-20;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;1-7-12-6-8(13-7)11-14-9(2,3)10(4,5)15-11;;;;/h3-5,7,10-11,13,16H,6,8-9,12H2,1-2H3,(H,28,31,35);2-4,6,9,11,13H,5,7-8,10H2,1H3,(H,25,27,31);6H,1-5H3;4*1H2/t13-,16+;11-,13+;;;;;/m11...../s1
• InChIKey: RGHUSHKTGKABBC-IHSQLNIYSA-N
• XLogP: 11.22
• TPSA: 227.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.17
LogP ≤ 5	11.22
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-[(3R)-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-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole;sulfane?

The IUPAC name of (9S)-N-(4-bromo-2-pyridinyl)-5-[(3R)-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-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole;sulfane (CID 160617806) is (9S)-N-(4-bromo-2-pyridinyl)-5-[(3R)-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-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole;sulfane.

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

The canonical SMILES for (9S)-N-(4-bromo-2-pyridinyl)-5-[(3R)-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-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole;sulfane is C[C@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1)C(F)(F)F.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@@H](C)C(F)(F)F)ccc4N4CC[C@H]3C4)c2)o1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)o1.S.S.S.S.

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

The InChIKey is RGHUSHKTGKABBC-IHSQLNIYSA-N. The full InChI is InChI=1S/C24H23F3N6O3.C20H19BrF3N5O2.C10H16BNO3.4H2S/c1-13(24(25,26)27)9-19(34)17-3-4-18-22(30-17)33(16-6-8-32(18)12-16)23(35)31-21-10-15(5-7-28-21)20-11-29-14(2)36-20;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;1-7-12-6-8(13-7)11-14-9(2,3)10(4,5)15-11;;;;/h3-5,7,10-11,13,16H,6,8-9,12H2,1-2H3,(H,28,31,35);2-4,6,9,11,13H,5,7-8,10H2,1H3,(H,25,27,31);6H,1-5H3;4*1H2/t13-,16+;11-,13+;;;;;/m11...../s1.

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

(9S)-N-(4-bromo-2-pyridinyl)-5-[(3R)-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-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole;sulfane has a molecular weight of 1344.17 g/mol, XLogP of 11.22, 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-[(3R)-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-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole;sulfane is sourced from PubChem (CID 160617806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).