[3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid

C28H28BFN4O2 — CID 140792029

About [3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid

[3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid (PubChem CID 140792029) has the molecular formula C28H28BFN4O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is [3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid
• PubChem CID: 140792029
• Molecular Formula: C28H28BFN4O2
• Molecular Weight: 482.37 g/mol
• Exact Mass: 482.23
• IUPAC Name: [3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid
• SMILES: CB(O)N1CCn2nc(-c3ccncc3)c(-c3ccc(OCc4ccc(C5CC5)cc4)cc3F)c2C1
• InChI: InChI=1S/C28H28BFN4O2/c1-29(35)33-14-15-34-26(17-33)27(28(32-34)22-10-12-31-13-11-22)24-9-8-23(16-25(24)30)36-18-19-2-4-20(5-3-19)21-6-7-21/h2-5,8-13,16,21,35H,6-7,14-15,17-18H2,1H3
• InChIKey: RYXXYPOATNNSFU-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.37
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
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 [3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid?

The IUPAC name of [3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid (CID 140792029) is [3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid.

What is the SMILES notation for [3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid?

The canonical SMILES for [3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid is CB(O)N1CCn2nc(-c3ccncc3)c(-c3ccc(OCc4ccc(C5CC5)cc4)cc3F)c2C1.

What is the InChIKey of [3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid?

The InChIKey is RYXXYPOATNNSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BFN4O2/c1-29(35)33-14-15-34-26(17-33)27(28(32-34)22-10-12-31-13-11-22)24-9-8-23(16-25(24)30)36-18-19-2-4-20(5-3-19)21-6-7-21/h2-5,8-13,16,21,35H,6-7,14-15,17-18H2,1H3.

What are the key properties of [3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid?

[3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid has a molecular weight of 482.37 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(4-cyclopropylphenyl)methoxy]-2-fluorophenyl]-2-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-methylborinic acid is sourced from PubChem (CID 140792029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).