6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C26H21FN6O2 — CID 169220103

About 6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 169220103) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is 6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 169220103
• Molecular Formula: C26H21FN6O2
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.17
• IUPAC Name: 6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccc(F)cc45)c3)CC2)nc1
• InChI: InChI=1S/C26H21FN6O2/c27-20-5-6-21-22(14-20)23(30-31-25(21)34)13-17-2-1-3-19(12-17)26(35)33-10-8-32(9-11-33)24-7-4-18(15-28)16-29-24/h1-7,12,14,16H,8-11,13H2,(H,31,34)
• InChIKey: LVKCORULWCFTDV-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 169220103) is 6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccc(F)cc45)c3)CC2)nc1.

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

The InChIKey is LVKCORULWCFTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c27-20-5-6-21-22(14-20)23(30-31-25(21)34)13-17-2-1-3-19(12-17)26(35)33-10-8-32(9-11-33)24-7-4-18(15-28)16-29-24/h1-7,12,14,16H,8-11,13H2,(H,31,34).

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

6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 468.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[(7-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169220103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).