4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride

C26H23ClF4I2N6O — CID 146461360

About 4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride

4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 146461360) has the molecular formula C26H23ClF4I2N6O and a molecular weight of 800.76 g/mol. Its IUPAC name is 4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride
• PubChem CID: 146461360
• Molecular Formula: C26H23ClF4I2N6O
• Molecular Weight: 800.76 g/mol
• Exact Mass: 799.96
• IUPAC Name: 4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride
• SMILES: CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3CI)c3ccccc23)C(I)C1.Cl
• InChI: InChI=1S/C26H22F4I2N6O.ClH/c1-36(25(39)19-7-6-15(27)12-20(19)26(28,29)30)16-9-11-37(22(32)13-16)24-18-5-3-2-4-17(18)23(34-35-24)21-8-10-33-38(21)14-31;/h2-8,10,12,16,22H,9,11,13-14H2,1H3;1H
• InChIKey: PNWAHDRGVGLRHT-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.76
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride?

The IUPAC name of 4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride (CID 146461360) is 4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride.

What is the SMILES notation for 4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride?

The canonical SMILES for 4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride is CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3CI)c3ccccc23)C(I)C1.Cl.

What is the InChIKey of 4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride?

The InChIKey is PNWAHDRGVGLRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4I2N6O.ClH/c1-36(25(39)19-7-6-15(27)12-20(19)26(28,29)30)16-9-11-37(22(32)13-16)24-18-5-3-2-4-17(18)23(34-35-24)21-8-10-33-38(21)14-31;/h2-8,10,12,16,22H,9,11,13-14H2,1H3;1H.

What are the key properties of 4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride?

4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 800.76 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-iodo-1-[4-[2-(iodomethyl)pyrazol-3-yl]phthalazin-1-yl]piperidin-4-yl]-N-methyl-2-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 146461360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).