5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one

C69H62BBr2F4N17O8 — CID 159061531

About 5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one

5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one (PubChem CID 159061531) has the molecular formula C69H62BBr2F4N17O8 and a molecular weight of 1503.98 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one.

Molecular Properties

• Compound Name: 5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one
• PubChem CID: 159061531
• Molecular Formula: C69H62BBr2F4N17O8
• Molecular Weight: 1503.98 g/mol
• Exact Mass: 1501.34
• IUPAC Name: 5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one
• SMILES: CC1(C)OB(c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCO3)OC1(C)C.FC(F)c1ccc(Br)cn1.O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(-c3ccc(C(F)F)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(Br)cc21
• InChI: InChI=1S/C23H26BN5O4.C23H18F2N6O2.C17H14BrN5O2.C6H4BrF2N/c1-22(2)23(3,4)33-24(32-22)15-9-10-18-16(13-15)21(30)27-19-8-5-7-17(26-19)20-28-25-14-29(20)11-6-12-31-18;24-21(25)17-7-5-15(12-26-17)14-6-8-19-16(11-14)23(32)29-20-4-1-3-18(28-20)22-30-27-13-31(22)9-2-10-33-19;18-11-5-6-14-12(9-11)17(24)21-15-4-1-3-13(20-15)16-22-19-10-23(16)7-2-8-25-14;7-4-1-2-5(6(8)9)10-3-4/h5,7-10,13-14H,6,11-12H2,1-4H3,(H,26,27,30);1,3-8,11-13,21H,2,9-10H2,(H,28,29,32);1,3-6,9-10H,2,7-8H2,(H,20,21,24);1-3,6H
• InChIKey: JYNKMTBYSYPZRX-UHFFFAOYSA-N
• XLogP: 12.97
• TPSA: 290.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 4
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.98
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?

The IUPAC name of 5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one (CID 159061531) is 5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one.

What is the SMILES notation for 5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?

The canonical SMILES for 5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one is CC1(C)OB(c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCO3)OC1(C)C.FC(F)c1ccc(Br)cn1.O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(-c3ccc(C(F)F)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CCCOc2ccc(Br)cc21.

What is the InChIKey of 5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?

The InChIKey is JYNKMTBYSYPZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BN5O4.C23H18F2N6O2.C17H14BrN5O2.C6H4BrF2N/c1-22(2)23(3,4)33-24(32-22)15-9-10-18-16(13-15)21(30)27-19-8-5-7-17(26-19)20-28-25-14-29(20)11-6-12-31-18;24-21(25)17-7-5-15(12-26-17)14-6-8-19-16(11-14)23(32)29-20-4-1-3-18(28-20)22-30-27-13-31(22)9-2-10-33-19;18-11-5-6-14-12(9-11)17(24)21-15-4-1-3-13(20-15)16-22-19-10-23(16)7-2-8-25-14;7-4-1-2-5(6(8)9)10-3-4/h5,7-10,13-14H,6,11-12H2,1-4H3,(H,26,27,30);1,3-8,11-13,21H,2,9-10H2,(H,28,29,32);1,3-6,9-10H,2,7-8H2,(H,20,21,24);1-3,6H.

What are the key properties of 5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one?

5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one has a molecular weight of 1503.98 g/mol, XLogP of 12.97, 4 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(difluoromethyl)pyridine;14-bromo-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-[6-(difluoromethyl)-3-pyridinyl]-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one is sourced from PubChem (CID 159061531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).