(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-(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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole

C52H52BBrCl2F6N12O8 — CID 158373322

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-(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;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-(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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole (PubChem CID 158373322) has the molecular formula C52H52BBrCl2F6N12O8 and a molecular weight of 1248.67 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-(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;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-(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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
• PubChem CID: 158373322
• Molecular Formula: C52H52BBrCl2F6N12O8
• Molecular Weight: 1248.67 g/mol
• Exact Mass: 1246.26
• 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-(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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole
• SMILES: CC1(C)OB(c2cnco2)OC1(C)C.C[C@@H](CC(=O)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1cc(-c2cnco2)ccn1)C(F)(F)F.C[C@@H](CC(=O)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1cc(Br)ccn1)C(F)(F)F
• InChI: InChI=1S/C23H20ClF3N6O3.C20H18BrClF3N5O2.C9H14BNO3/c1-12(23(25,26)27)6-17(34)20-15(24)8-16-21(31-20)33(14-3-5-32(16)10-14)22(35)30-19-7-13(2-4-29-19)18-9-28-11-36-18;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;1-8(2)9(3,4)14-10(13-8)7-5-11-6-12-7/h2,4,7-9,11-12,14H,3,5-6,10H2,1H3,(H,29,30,35);2,4,7-8,10,12H,3,5-6,9H2,1H3,(H,26,27,32);5-6H,1-4H3/t12-,14-;10-,12-;/m00./s1
• InChIKey: GUWRVGXRVRZRDN-KQMAVRPOSA-N
• XLogP: 11.46
• TPSA: 227.38 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	1248.67
LogP ≤ 5	11.46
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-(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;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-(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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole (CID 158373322) 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-(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;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-(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;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-(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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole is CC1(C)OB(c2cnco2)OC1(C)C.C[C@@H](CC(=O)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1cc(-c2cnco2)ccn1)C(F)(F)F.C[C@@H](CC(=O)c1nc2c(cc1Cl)N1CC[C@@H](C1)N2C(=O)Nc1cc(Br)ccn1)C(F)(F)F.

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-(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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole?

The InChIKey is GUWRVGXRVRZRDN-KQMAVRPOSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3.C20H18BrClF3N5O2.C9H14BNO3/c1-12(23(25,26)27)6-17(34)20-15(24)8-16-21(31-20)33(14-3-5-32(16)10-14)22(35)30-19-7-13(2-4-29-19)18-9-28-11-36-18;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;1-8(2)9(3,4)14-10(13-8)7-5-11-6-12-7/h2,4,7-9,11-12,14H,3,5-6,10H2,1H3,(H,29,30,35);2,4,7-8,10,12H,3,5-6,9H2,1H3,(H,26,27,32);5-6H,1-4H3/t12-,14-;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-(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;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-(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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole has a molecular weight of 1248.67 g/mol, XLogP of 11.46, 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-(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;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-oxazole is sourced from PubChem (CID 158373322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).