5-bromo-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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

C70H64BBr2F4N17O8 — CID 158238751

About 5-bromo-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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 158238751) has the molecular formula C70H64BBr2F4N17O8 and a molecular weight of 1518.00 g/mol. Its IUPAC name is 5-bromo-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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: 158238751
• Molecular Formula: C70H64BBr2F4N17O8
• Molecular Weight: 1518.00 g/mol
• Exact Mass: 1515.35
• IUPAC Name: 5-bromo-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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)-c2nncn2CCCOC3)OC1(C)C.Fc1cc(Br)cnc1F.O=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(-c3cnc(F)c(F)c3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(Br)cc21
• InChI: InChI=1S/C24H28BN5O4.C23H18F2N6O2.C18H16BrN5O2.C5H2BrF2N/c1-23(2)24(3,4)34-25(33-23)17-10-9-16-14-32-12-6-11-30-15-26-29-21(30)19-7-5-8-20(27-19)28-22(31)18(16)13-17;24-18-10-16(11-26-21(18)25)14-5-6-15-12-33-8-2-7-31-13-27-30-22(31)19-3-1-4-20(28-19)29-23(32)17(15)9-14;19-13-6-5-12-10-26-8-2-7-24-11-20-23-17(24)15-3-1-4-16(21-15)22-18(25)14(12)9-13;6-3-1-4(7)5(8)9-2-3/h5,7-10,13,15H,6,11-12,14H2,1-4H3,(H,27,28,31);1,3-6,9-11,13H,2,7-8,12H2,(H,28,29,32);1,3-6,9,11H,2,7-8,10H2,(H,21,22,25);1-2H
• InChIKey: GFHDBSRKDOWHCV-UHFFFAOYSA-N
• XLogP: 12.06
• 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	1518.00
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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 158238751) is 5-bromo-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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)-c2nncn2CCCOC3)OC1(C)C.Fc1cc(Br)cnc1F.O=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(-c3cnc(F)c(F)c3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(Br)cc21.

What is the InChIKey of 5-bromo-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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 GFHDBSRKDOWHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BN5O4.C23H18F2N6O2.C18H16BrN5O2.C5H2BrF2N/c1-23(2)24(3,4)34-25(33-23)17-10-9-16-14-32-12-6-11-30-15-26-29-21(30)19-7-5-8-20(27-19)28-22(31)18(16)13-17;24-18-10-16(11-26-21(18)25)14-5-6-15-12-33-8-2-7-31-13-27-30-22(31)19-3-1-4-20(28-19)29-23(32)17(15)9-14;19-13-6-5-12-10-26-8-2-7-24-11-20-23-17(24)15-3-1-4-16(21-15)22-18(25)14(12)9-13;6-3-1-4(7)5(8)9-2-3/h5,7-10,13,15H,6,11-12,14H2,1-4H3,(H,27,28,31);1,3-6,9-11,13H,2,7-8,12H2,(H,28,29,32);1,3-6,9,11H,2,7-8,10H2,(H,21,22,25);1-2H.

What are the key properties of 5-bromo-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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 1518.00 g/mol, XLogP of 12.06, 2 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2,3-difluoropyridine;15-bromo-10-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-(5,6-difluoro-3-pyridinyl)-10-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)-10-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 158238751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).