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

C27H22BrFN6O2 — CID 169219915

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

6-[4-[5-[(7-bromo-6-methyl-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 169219915) has the molecular formula C27H22BrFN6O2 and a molecular weight of 561.42 g/mol. Its IUPAC name is 6-[4-[5-[(7-bromo-6-methyl-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[5-[(7-bromo-6-methyl-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 169219915
• Molecular Formula: C27H22BrFN6O2
• Molecular Weight: 561.42 g/mol
• Exact Mass: 560.10
• IUPAC Name: 6-[4-[5-[(7-bromo-6-methyl-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: Cc1cc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCN(c5ccc(C#N)cn5)CC4)c3)c2cc1Br
• InChI: InChI=1S/C27H22BrFN6O2/c1-16-10-20-19(13-22(16)28)24(32-33-26(20)36)12-17-2-4-23(29)21(11-17)27(37)35-8-6-34(7-9-35)25-5-3-18(14-30)15-31-25/h2-5,10-11,13,15H,6-9,12H2,1H3,(H,33,36)
• InChIKey: SCNSTUZHYGVNOA-UHFFFAOYSA-N
• XLogP: 3.95
• 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	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[4-[5-[(7-bromo-6-methyl-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 169219915) is 6-[4-[5-[(7-bromo-6-methyl-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[5-[(7-bromo-6-methyl-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1cc2c(=O)[nH]nc(Cc3ccc(F)c(C(=O)N4CCN(c5ccc(C#N)cn5)CC4)c3)c2cc1Br.

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

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

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

6-[4-[5-[(7-bromo-6-methyl-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 561.42 g/mol, XLogP of 3.95, 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-6-methyl-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169219915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).