[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone

C30H38BFN4O3 — CID 140862290

About [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone

[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone (PubChem CID 140862290) has the molecular formula C30H38BFN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone
• PubChem CID: 140862290
• Molecular Formula: C30H38BFN4O3
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.30
• IUPAC Name: [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone
• SMILES: C[C@@H]1CCCCCN1C(=O)c1cc(C2(C)CC2)n2nc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)cc2n1
• InChI: InChI=1S/C30H38BFN4O3/c1-19-10-8-7-9-15-35(19)27(37)24-17-25(30(6)13-14-30)36-26(33-24)18-23(34-36)21-12-11-20(16-22(21)32)31-38-28(2,3)29(4,5)39-31/h11-12,16-19H,7-10,13-15H2,1-6H3/t19-/m1/s1
• InChIKey: KYSQMJTZEMSWGT-LJQANCHMSA-N
• XLogP: 5.29
• TPSA: 68.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone?

The IUPAC name of [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone (CID 140862290) is [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone.

What is the SMILES notation for [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone?

The canonical SMILES for [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone is C[C@@H]1CCCCCN1C(=O)c1cc(C2(C)CC2)n2nc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)cc2n1.

What is the InChIKey of [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone?

The InChIKey is KYSQMJTZEMSWGT-LJQANCHMSA-N. The full InChI is InChI=1S/C30H38BFN4O3/c1-19-10-8-7-9-15-35(19)27(37)24-17-25(30(6)13-14-30)36-26(33-24)18-23(34-36)21-12-11-20(16-22(21)32)31-38-28(2,3)29(4,5)39-31/h11-12,16-19H,7-10,13-15H2,1-6H3/t19-/m1/s1.

What are the key properties of [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone?

[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone has a molecular weight of 532.47 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone is sourced from PubChem (CID 140862290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).