6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C29H22F2N6O2 — CID 169219645

About 6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 169219645) has the molecular formula C29H22F2N6O2 and a molecular weight of 524.53 g/mol. Its IUPAC name is 6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 169219645
• Molecular Formula: C29H22F2N6O2
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.18
• IUPAC Name: 6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: CC#Cc1ccc2c(=O)[nH]nc(Cc3cc(F)c(F)c(C(=O)N4CCN(c5ccc(C#N)cn5)CC4)c3)c2c1
• InChI: InChI=1S/C29H22F2N6O2/c1-2-3-18-4-6-21-22(12-18)25(34-35-28(21)38)15-20-13-23(27(31)24(30)14-20)29(39)37-10-8-36(9-11-37)26-7-5-19(16-32)17-33-26/h4-7,12-14,17H,8-11,15H2,1H3,(H,35,38)
• InChIKey: KQLQHFRHBYLUDF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 169219645) is 6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC#Cc1ccc2c(=O)[nH]nc(Cc3cc(F)c(F)c(C(=O)N4CCN(c5ccc(C#N)cn5)CC4)c3)c2c1.

What is the InChIKey of 6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is KQLQHFRHBYLUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O2/c1-2-3-18-4-6-21-22(12-18)25(34-35-28(21)38)15-20-13-23(27(31)24(30)14-20)29(39)37-10-8-36(9-11-37)26-7-5-19(16-32)17-33-26/h4-7,12-14,17H,8-11,15H2,1H3,(H,35,38).

What are the key properties of 6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 524.53 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2,3-difluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169219645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).