(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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

C50H52BBrF6N14O8 — CID 157485433

About (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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 157485433) has the molecular formula C50H52BBrF6N14O8 and a molecular weight of 1181.76 g/mol. Its IUPAC name is (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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: 157485433
• Molecular Formula: C50H52BBrF6N14O8
• Molecular Weight: 1181.76 g/mol
• Exact Mass: 1180.33
• IUPAC Name: (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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: Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ncc4N4CC[C@H]3C4)c2)o1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)o1.O=C(CCC(F)(F)F)c1ncc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C22H20F3N7O3.C18H16BrF3N6O2.C10H16BNO3/c1-12-27-10-17(35-12)13-3-6-26-18(8-13)29-21(34)32-14-4-7-31(11-14)15-9-28-19(30-20(15)32)16(33)2-5-22(23,24)25;19-10-2-5-23-14(7-10)25-17(30)28-11-3-6-27(9-11)12-8-24-15(26-16(12)28)13(29)1-4-18(20,21)22;1-7-12-6-8(13-7)11-14-9(2,3)10(4,5)15-11/h3,6,8-10,14H,2,4-5,7,11H2,1H3,(H,26,29,34);2,5,7-8,11H,1,3-4,6,9H2,(H,23,25,30);6H,1-5H3/t14-;11-;/m00./s1
• InChIKey: BWQSZAWLSGXSNN-QYQBPCCFSA-N
• XLogP: 9.06
• TPSA: 253.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.76
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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 157485433) is (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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 Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ncc4N4CC[C@H]3C4)c2)o1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)o1.O=C(CCC(F)(F)F)c1ncc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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 BWQSZAWLSGXSNN-QYQBPCCFSA-N. The full InChI is InChI=1S/C22H20F3N7O3.C18H16BrF3N6O2.C10H16BNO3/c1-12-27-10-17(35-12)13-3-6-26-18(8-13)29-21(34)32-14-4-7-31(11-14)15-9-28-19(30-20(15)32)16(33)2-5-22(23,24)25;19-10-2-5-23-14(7-10)25-17(30)28-11-3-6-27(9-11)12-8-24-15(26-16(12)28)13(29)1-4-18(20,21)22;1-7-12-6-8(13-7)11-14-9(2,3)10(4,5)15-11/h3,6,8-10,14H,2,4-5,7,11H2,1H3,(H,26,29,34);2,5,7-8,11H,1,3-4,6,9H2,(H,23,25,30);6H,1-5H3/t14-;11-;/m00./s1.

What are the key properties of (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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 1181.76 g/mol, XLogP of 9.06, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[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 157485433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).