tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C71H78B3BrN16O8 — CID 159535838

About tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159535838) has the molecular formula C71H78B3BrN16O8 and a molecular weight of 1395.85 g/mol. Its IUPAC name is tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159535838
• Molecular Formula: C71H78B3BrN16O8
• Molecular Weight: 1395.85 g/mol
• Exact Mass: 1394.57
• IUPAC Name: tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)N1CCn2ncc(Br)c2C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(-c4cnn5c4CNCC5)cc3n2)n1.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(B(O)O)cc3n2)n1
• InChI: InChI=1S/C27H22N8.C21H16BN5O2.C12H24B2O4.C11H16BrN3O2/c1-17-5-4-6-21(31-17)26-27(34-11-3-2-7-25(34)33-26)22-9-8-20-23(32-22)13-18(14-29-20)19-15-30-35-12-10-28-16-24(19)35;1-13-5-4-6-16(24-13)20-21(27-10-3-2-7-19(27)26-20)17-9-8-15-18(25-17)11-14(12-23-15)22(28)29;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15/h2-9,11,13-15,28H,10,12,16H2,1H3;2-12,28-29H,1H3;1-8H3;6H,4-5,7H2,1-3H3
• InChIKey: MDONERCYBFDWSW-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 266.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.85
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159535838) is tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N1CCn2ncc(Br)c2C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(-c4cnn5c4CNCC5)cc3n2)n1.Cc1cccc(-c2nc3ccccn3c2-c2ccc3ncc(B(O)O)cc3n2)n1.

What is the InChIKey of tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is MDONERCYBFDWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8.C21H16BN5O2.C12H24B2O4.C11H16BrN3O2/c1-17-5-4-6-21(31-17)26-27(34-11-3-2-7-25(34)33-26)22-9-8-20-23(32-22)13-18(14-29-20)19-15-30-35-12-10-28-16-24(19)35;1-13-5-4-6-16(24-13)20-21(27-10-3-2-7-19(27)26-20)17-9-8-15-18(25-17)11-14(12-23-15)22(28)29;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15/h2-9,11,13-15,28H,10,12,16H2,1H3;2-12,28-29H,1H3;1-8H3;6H,4-5,7H2,1-3H3.

What are the key properties of tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1395.85 g/mol, XLogP of 10.92, 7 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;[6-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-1,5-naphthyridin-3-yl]boronic acid;2-[2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-7-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-1,5-naphthyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159535838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).