6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol

C85H78BrF15N15O9Pd- — CID 157395407

About 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol

6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol (PubChem CID 157395407) has the molecular formula C85H78BrF15N15O9Pd- and a molecular weight of 1924.95 g/mol. Its IUPAC name is 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol.

Molecular Properties

• Compound Name: 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol
• PubChem CID: 157395407
• Molecular Formula: C85H78BrF15N15O9Pd-
• Molecular Weight: 1924.95 g/mol
• Exact Mass: 1922.41
• IUPAC Name: 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol
• SMILES: C=CC(C)(O)C(F)(F)F.O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)ccc12.O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cc(Br)ccc12.O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cc(CCC(O)(C(F)(F)F)C(F)(F)F)ccc12.[CH3-].[Pd]
• InChI: InChI=1S/C28H25F6N5O3.C28H23F6N5O3.C23H20BrN5O2.C5H7F3O.CH3.Pd/c2*29-27(30,31)26(42,28(32,33)34)8-7-15-5-6-21-20(13-35-39(21)14-15)23(40)36-17-11-25(12-17)9-16(10-25)22-18-3-1-2-4-19(18)24(41)38-37-22;24-14-5-6-19-18(11-25-29(19)12-14)21(30)26-15-9-23(10-15)7-13(8-23)20-16-3-1-2-4-17(16)22(31)28-27-20;1-3-4(2,9)5(6,7)8;;/h1-6,13-14,16-17,42H,7-12H2,(H,36,40)(H,38,41);1-8,13-14,16-17,42H,9-12H2,(H,36,40)(H,38,41);1-6,11-13,15H,7-10H2,(H,26,30)(H,28,31);3,9H,1H2,2H3;1H3;/q;;;;-1;/b;8-7+
• InChIKey: KGRJTKOMQZRLIE-IRZQSNLESA-N
• XLogP: 15.43
• TPSA: 337.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.95
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol?

The IUPAC name of 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol (CID 157395407) is 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol.

What is the SMILES notation for 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol?

The canonical SMILES for 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol is C=CC(C)(O)C(F)(F)F.O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)ccc12.O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cc(Br)ccc12.O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cc(CCC(O)(C(F)(F)F)C(F)(F)F)ccc12.[CH3-].[Pd].

What is the InChIKey of 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol?

The InChIKey is KGRJTKOMQZRLIE-IRZQSNLESA-N. The full InChI is InChI=1S/C28H25F6N5O3.C28H23F6N5O3.C23H20BrN5O2.C5H7F3O.CH3.Pd/c2*29-27(30,31)26(42,28(32,33)34)8-7-15-5-6-21-20(13-35-39(21)14-15)23(40)36-17-11-25(12-17)9-16(10-25)22-18-3-1-2-4-19(18)24(41)38-37-22;24-14-5-6-19-18(11-25-29(19)12-14)21(30)26-15-9-23(10-15)7-13(8-23)20-16-3-1-2-4-17(16)22(31)28-27-20;1-3-4(2,9)5(6,7)8;;/h1-6,13-14,16-17,42H,7-12H2,(H,36,40)(H,38,41);1-8,13-14,16-17,42H,9-12H2,(H,36,40)(H,38,41);1-6,11-13,15H,7-10H2,(H,26,30)(H,28,31);3,9H,1H2,2H3;1H3;/q;;;;-1;/b;8-7+;;;;.

What are the key properties of 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol?

6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol has a molecular weight of 1924.95 g/mol, XLogP of 15.43, 15 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;carbanide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[(E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-enyl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]pyrazolo[1,5-a]pyridine-3-carboxamide;palladium;1,1,1-trifluoro-2-methylbut-3-en-2-ol is sourced from PubChem (CID 157395407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).