6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile

C27H22BrFN6O2 — CID 169220226

About 6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile

6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 169220226) has the molecular formula C27H22BrFN6O2 and a molecular weight of 561.42 g/mol. Its IUPAC name is 6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 169220226
• Molecular Formula: C27H22BrFN6O2
• Molecular Weight: 561.42 g/mol
• Exact Mass: 560.10
• IUPAC Name: 6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
• SMILES: CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(Br)cc34)ccc2F)CCN1c1ccc(C#N)cn1
• InChI: InChI=1S/C27H22BrFN6O2/c1-16-15-34(8-9-35(16)25-7-3-18(13-30)14-31-25)27(37)22-10-17(2-6-23(22)29)11-24-21-12-19(28)4-5-20(21)26(36)33-32-24/h2-7,10,12,14,16H,8-9,11,15H2,1H3,(H,33,36)
• InChIKey: INTHTSQVYBVXNU-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.42
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 169220226) is 6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile is CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(Br)cc34)ccc2F)CCN1c1ccc(C#N)cn1.

What is the InChIKey of 6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is INTHTSQVYBVXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrFN6O2/c1-16-15-34(8-9-35(16)25-7-3-18(13-30)14-31-25)27(37)22-10-17(2-6-23(22)29)11-24-21-12-19(28)4-5-20(21)26(36)33-32-24/h2-7,10,12,14,16H,8-9,11,15H2,1H3,(H,33,36).

What are the key properties of 6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 561.42 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[(7-bromo-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169220226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).