5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane

C36H40BClF4N6O2 — CID 160545539

About 5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane

5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane (PubChem CID 160545539) has the molecular formula C36H40BClF4N6O2 and a molecular weight of 711.01 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane.

Molecular Properties

• Compound Name: 5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane
• PubChem CID: 160545539
• Molecular Formula: C36H40BClF4N6O2
• Molecular Weight: 711.01 g/mol
• Exact Mass: 710.29
• IUPAC Name: 5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane
• SMILES: C.C.Cn1cc(-c2nc3cccc(B4OC(C)(C)C(C)(C)O4)c3cc2C(F)F)cn1.Cn1cc(-c2nc3cccc(Cl)c3cc2C(F)F)cn1
• InChI: InChI=1S/C20H22BF2N3O2.C14H10ClF2N3.2CH4/c1-19(2)20(3,4)28-21(27-19)15-7-6-8-16-13(15)9-14(18(22)23)17(25-16)12-10-24-26(5)11-12;1-20-7-8(6-18-20)13-10(14(16)17)5-9-11(15)3-2-4-12(9)19-13;;/h6-11,18H,1-5H3;2-7,14H,1H3;2*1H4
• InChIKey: QXJMYGCZLOZBFJ-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.01
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane?

The IUPAC name of 5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane (CID 160545539) is 5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane.

What is the SMILES notation for 5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane?

The canonical SMILES for 5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane is C.C.Cn1cc(-c2nc3cccc(B4OC(C)(C)C(C)(C)O4)c3cc2C(F)F)cn1.Cn1cc(-c2nc3cccc(Cl)c3cc2C(F)F)cn1.

What is the InChIKey of 5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane?

The InChIKey is QXJMYGCZLOZBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BF2N3O2.C14H10ClF2N3.2CH4/c1-19(2)20(3,4)28-21(27-19)15-7-6-8-16-13(15)9-14(18(22)23)17(25-16)12-10-24-26(5)11-12;1-20-7-8(6-18-20)13-10(14(16)17)5-9-11(15)3-2-4-12(9)19-13;;/h6-11,18H,1-5H3;2-7,14H,1H3;2*1H4.

What are the key properties of 5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane?

5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane has a molecular weight of 711.01 g/mol, XLogP of 9.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinoline;3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;methane is sourced from PubChem (CID 160545539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).