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

C54H56BBrCl2F6N12O8 — CID 157358824

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

(9S)-N-(4-bromo-2-pyridinyl)-4-chloro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole (PubChem CID 157358824) has the molecular formula C54H56BBrCl2F6N12O8 and a molecular weight of 1276.73 g/mol. Its IUPAC name is (9S)-N-(4-bromo-2-pyridinyl)-4-chloro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole.

Molecular Properties

• Compound Name: (9S)-N-(4-bromo-2-pyridinyl)-4-chloro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
• PubChem CID: 157358824
• Molecular Formula: C54H56BBrCl2F6N12O8
• Molecular Weight: 1276.73 g/mol
• Exact Mass: 1274.29
• IUPAC Name: (9S)-N-(4-bromo-2-pyridinyl)-4-chloro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
• SMILES: C[C@@H](CC(=O)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1cc(Br)ccn1)C(F)(F)F.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)c(Cl)cc4N4CC[C@H]3C4)c2)o1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)o1
• InChI: InChI=1S/C24H22ClF3N6O3.C20H18BrClF3N5O2.C10H16BNO3/c1-12(24(26,27)28)7-18(35)21-16(25)9-17-22(32-21)34(15-4-6-33(17)11-15)23(36)31-20-8-14(3-5-29-20)19-10-30-13(2)37-19;1-10(20(23,24)25)6-15(31)17-13(22)8-14-18(28-17)30(12-3-5-29(14)9-12)19(32)27-16-7-11(21)2-4-26-16;1-7-12-6-8(13-7)11-14-9(2,3)10(4,5)15-11/h3,5,8-10,12,15H,4,6-7,11H2,1-2H3,(H,29,31,36);2,4,7-8,10,12H,3,5-6,9H2,1H3,(H,26,27,32);6H,1-5H3/t12-,15-;10-,12-;/m00./s1
• InChIKey: BIJZRMFKGHGTDO-XRSQPQCZSA-N
• XLogP: 12.07
• TPSA: 227.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.73
LogP ≤ 5	12.07
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)-4-chloro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole?

The IUPAC name of (9S)-N-(4-bromo-2-pyridinyl)-4-chloro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole (CID 157358824) is (9S)-N-(4-bromo-2-pyridinyl)-4-chloro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole.

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

The canonical SMILES for (9S)-N-(4-bromo-2-pyridinyl)-4-chloro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole is C[C@@H](CC(=O)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1cc(Br)ccn1)C(F)(F)F.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)c(Cl)cc4N4CC[C@H]3C4)c2)o1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)o1.

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

The InChIKey is BIJZRMFKGHGTDO-XRSQPQCZSA-N. The full InChI is InChI=1S/C24H22ClF3N6O3.C20H18BrClF3N5O2.C10H16BNO3/c1-12(24(26,27)28)7-18(35)21-16(25)9-17-22(32-21)34(15-4-6-33(17)11-15)23(36)31-20-8-14(3-5-29-20)19-10-30-13(2)37-19;1-10(20(23,24)25)6-15(31)17-13(22)8-14-18(28-17)30(12-3-5-29(14)9-12)19(32)27-16-7-11(21)2-4-26-16;1-7-12-6-8(13-7)11-14-9(2,3)10(4,5)15-11/h3,5,8-10,12,15H,4,6-7,11H2,1-2H3,(H,29,31,36);2,4,7-8,10,12H,3,5-6,9H2,1H3,(H,26,27,32);6H,1-5H3/t12-,15-;10-,12-;/m00./s1.

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

(9S)-N-(4-bromo-2-pyridinyl)-4-chloro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole has a molecular weight of 1276.73 g/mol, XLogP of 12.07, 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)-4-chloro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole is sourced from PubChem (CID 157358824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).