4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

C52H52BBrN10O6 — CID 158477028

About 4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 158477028) has the molecular formula C52H52BBrN10O6 and a molecular weight of 1003.77 g/mol. Its IUPAC name is 4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
• PubChem CID: 158477028
• Molecular Formula: C52H52BBrN10O6
• Molecular Weight: 1003.77 g/mol
• Exact Mass: 1002.33
• IUPAC Name: 4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
• SMILES: O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cccc(Br)c12.O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cccc(C3CC3)c12.OB(O)C1CC1
• InChI: InChI=1S/C26H25N5O2.C23H20BrN5O2.C3H7BO2/c32-24(21-14-27-31-9-3-6-18(23(21)31)15-7-8-15)28-17-12-26(13-17)10-16(11-26)22-19-4-1-2-5-20(19)25(33)30-29-22;24-18-6-3-7-29-20(18)17(12-25-29)21(30)26-14-10-23(11-14)8-13(9-23)19-15-4-1-2-5-16(15)22(31)28-27-19;5-4(6)3-1-2-3/h1-6,9,14-17H,7-8,10-13H2,(H,28,32)(H,30,33);1-7,12-14H,8-11H2,(H,26,30)(H,28,31);3,5-6H,1-2H2
• InChIKey: HHBLSNAVYQPUOA-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 224.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1003.77
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?

The IUPAC name of 4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (CID 158477028) is 4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.

What is the SMILES notation for 4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?

The canonical SMILES for 4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cccc(Br)c12.O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cccc(C3CC3)c12.OB(O)C1CC1.

What is the InChIKey of 4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?

The InChIKey is HHBLSNAVYQPUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2.C23H20BrN5O2.C3H7BO2/c32-24(21-14-27-31-9-3-6-18(23(21)31)15-7-8-15)28-17-12-26(13-17)10-16(11-26)22-19-4-1-2-5-20(19)25(33)30-29-22;24-18-6-3-7-29-20(18)17(12-25-29)21(30)26-14-10-23(11-14)8-13(9-23)19-15-4-1-2-5-16(15)22(31)28-27-19;5-4(6)3-1-2-3/h1-6,9,14-17H,7-8,10-13H2,(H,28,32)(H,30,33);1-7,12-14H,8-11H2,(H,26,30)(H,28,31);3,5-6H,1-2H2.

What are the key properties of 4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?

4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 1003.77 g/mol, XLogP of 7.32, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;cyclopropylboronic acid;4-cyclopropyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 158477028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).