4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C56H60BBrF2N12O7 — CID 158325355

IUPAC4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2cnc(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)c(F)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2.O=C(O)c1ncc(Br)cc1F
InChIInChI=1S/C25H23FN6O2.C15H17N3O.C10H17BN2O2.C6H3BrFNO2/c1-32-13-16(12-28-32)14-6-20(26)22(27-11-14)24(34)29-17-9-25(10-17)7-15(8-25)21-18-4-2-3-5-19(18)23(33)31-30-21;16-10-7-15(8-10)5-9(6-15)13-11-3-1-2-4-12(11)14(19)18-17-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-3-1-4(8)5(6(10)11)9-2-3/h2-6,11-13,15,17H,7-10H2,1H3,(H,29,34)(H,31,33);1-4,9-10H,5-8,16H2,(H,18,19);6-7H,1-5H3;1-2H,(H,10,11)
InChIKeyGPIKJVYXFSTMDI-UHFFFAOYSA-N
MW1141.88 g/mol
LogP7.62
Rot. Bonds7

About 4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158325355) has the molecular formula C56H60BBrF2N12O7 and a molecular weight of 1141.88 g/mol. Its IUPAC name is 4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID158325355
Molecular FormulaC56H60BBrF2N12O7
Molecular Weight1141.88 g/mol
Exact Mass1140.40
IUPAC Name4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2cnc(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)c(F)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2.O=C(O)c1ncc(Br)cc1F
InChIInChI=1S/C25H23FN6O2.C15H17N3O.C10H17BN2O2.C6H3BrFNO2/c1-32-13-16(12-28-32)14-6-20(26)22(27-11-14)24(34)29-17-9-25(10-17)7-15(8-25)21-18-4-2-3-5-19(18)23(33)31-30-21;16-10-7-15(8-10)5-9(6-15)13-11-3-1-2-4-12(11)14(19)18-17-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-3-1-4(8)5(6(10)11)9-2-3/h2-6,11-13,15,17H,7-10H2,1H3,(H,29,34)(H,31,33);1-4,9-10H,5-8,16H2,(H,18,19);6-7H,1-5H3;1-2H,(H,10,11)
InChIKeyGPIKJVYXFSTMDI-UHFFFAOYSA-N
XLogP7.62
TPSA263.80 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.88
LogP ≤ 57.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;6-bromopyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 157422461
4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;ethane;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158033092

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158325355) is 4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2cnc(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)c(F)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2.O=C(O)c1ncc(Br)cc1F.
What is the InChIKey of 4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is GPIKJVYXFSTMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2.C15H17N3O.C10H17BN2O2.C6H3BrFNO2/c1-32-13-16(12-28-32)14-6-20(26)22(27-11-14)24(34)29-17-9-25(10-17)7-15(8-25)21-18-4-2-3-5-19(18)23(33)31-30-21;16-10-7-15(8-10)5-9(6-15)13-11-3-1-2-4-12(11)14(19)18-17-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-3-1-4(8)5(6(10)11)9-2-3/h2-6,11-13,15,17H,7-10H2,1H3,(H,29,34)(H,31,33);1-4,9-10H,5-8,16H2,(H,18,19);6-7H,1-5H3;1-2H,(H,10,11).
What are the key properties of 4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1141.88 g/mol, XLogP of 7.62, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminospiro[3.3]heptan-6-yl)-2H-phthalazin-1-one;5-bromo-3-fluoropyridine-2-carboxylic acid;3-fluoro-5-(1-methylpyrazol-4-yl)-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyridine-2-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158325355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).