6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C40H34BBrF2N16O2 — CID 159692999

About 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 159692999) has the molecular formula C40H34BBrF2N16O2 and a molecular weight of 899.53 g/mol. Its IUPAC name is 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 159692999
• Molecular Formula: C40H34BBrF2N16O2
• Molecular Weight: 899.53 g/mol
• Exact Mass: 898.23
• IUPAC Name: 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: CC1(C)OB(c2cn[nH]c2)OC1(C)C.Fc1cc2ncccc2cc1Cn1nnc2ncc(-c3cn[nH]c3)nc21.Fc1cc2ncccc2cc1Cn1nnc2ncc(Br)nc21
• InChI: InChI=1S/C17H11FN8.C14H8BrFN6.C9H15BN2O2/c18-13-5-14-10(2-1-3-19-14)4-11(13)9-26-17-16(24-25-26)20-8-15(23-17)12-6-21-22-7-12;15-12-6-18-13-14(19-12)22(21-20-13)7-9-4-8-2-1-3-17-11(8)5-10(9)16;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h1-8H,9H2,(H,21,22);1-6H,7H2;5-6H,1-4H3,(H,11,12)
• InChIKey: MWQOYZVHPGFKAU-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 214.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.53
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 159692999) is 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.Fc1cc2ncccc2cc1Cn1nnc2ncc(-c3cn[nH]c3)nc21.Fc1cc2ncccc2cc1Cn1nnc2ncc(Br)nc21.

What is the InChIKey of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is MWQOYZVHPGFKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN8.C14H8BrFN6.C9H15BN2O2/c18-13-5-14-10(2-1-3-19-14)4-11(13)9-26-17-16(24-25-26)20-8-15(23-17)12-6-21-22-7-12;15-12-6-18-13-14(19-12)22(21-20-13)7-9-4-8-2-1-3-17-11(8)5-10(9)16;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h1-8H,9H2,(H,21,22);1-6H,7H2;5-6H,1-4H3,(H,11,12).

What are the key properties of 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 899.53 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-bromotriazolo[4,5-b]pyrazin-3-yl)methyl]-7-fluoroquinoline;7-fluoro-6-[[5-(1H-pyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 159692999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).