5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C72H70BBrF2IN17O8 — CID 158212673

About 5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 158212673) has the molecular formula C72H70BBrF2IN17O8 and a molecular weight of 1557.08 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

• Compound Name: 5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• PubChem CID: 158212673
• Molecular Formula: C72H70BBrF2IN17O8
• Molecular Weight: 1557.08 g/mol
• Exact Mass: 1555.39
• IUPAC Name: 5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
• SMILES: CC1(C)OB(c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)OC1(C)C.Cc1ncc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cc1F.Cc1ncc(Br)cc1F.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(I)cc21
• InChI: InChI=1S/C24H28BN5O4.C24H21FN6O2.C18H16IN5O2.C6H5BrFN/c1-23(2)24(3,4)34-25(33-23)16-10-11-19-17(14-16)22(31)28-20-9-7-8-18(27-20)21-29-26-15-30(21)12-5-6-13-32-19;1-15-19(25)12-17(13-26-15)16-7-8-21-18(11-16)24(32)29-22-6-4-5-20(28-22)23-30-27-14-31(23)9-2-3-10-33-21;19-12-6-7-15-13(10-12)18(25)22-16-5-3-4-14(21-16)17-23-20-11-24(17)8-1-2-9-26-15;1-4-6(8)2-5(7)3-9-4/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,27,28,31);4-8,11-14H,2-3,9-10H2,1H3,(H,28,29,32);3-7,10-11H,1-2,8-9H2,(H,21,22,25);2-3H,1H3
• InChIKey: GCGOYHKDILYWEB-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 290.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 2
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.08
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The IUPAC name of 5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 158212673) is 5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

What is the SMILES notation for 5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The canonical SMILES for 5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is CC1(C)OB(c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)OC1(C)C.Cc1ncc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cc1F.Cc1ncc(Br)cc1F.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(I)cc21.

What is the InChIKey of 5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

The InChIKey is GCGOYHKDILYWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BN5O4.C24H21FN6O2.C18H16IN5O2.C6H5BrFN/c1-23(2)24(3,4)34-25(33-23)16-10-11-19-17(14-16)22(31)28-20-9-7-8-18(27-20)21-29-26-15-30(21)12-5-6-13-32-19;1-15-19(25)12-17(13-26-15)16-7-8-21-18(11-16)24(32)29-22-6-4-5-20(28-22)23-30-27-14-31(23)9-2-3-10-33-21;19-12-6-7-15-13(10-12)18(25)22-16-5-3-4-14(21-16)17-23-20-11-24(17)8-1-2-9-26-15;1-4-6(8)2-5(7)3-9-4/h7-11,14-15H,5-6,12-13H2,1-4H3,(H,27,28,31);4-8,11-14H,2-3,9-10H2,1H3,(H,28,29,32);3-7,10-11H,1-2,8-9H2,(H,21,22,25);2-3H,1H3.

What are the key properties of 5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?

5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 1557.08 g/mol, XLogP of 13.00, 2 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-fluoro-2-methylpyridine;15-(5-fluoro-6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 158212673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).