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

C28H22FN7O2 — CID 169220020

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

6-[4-[2-fluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 169220020) has the molecular formula C28H22FN7O2 and a molecular weight of 507.53 g/mol. Its IUPAC name is 6-[4-[2-fluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-fluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 169220020
• Molecular Formula: C28H22FN7O2
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.18
• IUPAC Name: 6-[4-[2-fluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: CC#Cc1ccc2c(=O)[nH]nc(Nc3ccc(F)c(C(=O)N4CCN(c5ccc(C#N)cn5)CC4)c3)c2c1
• InChI: InChI=1S/C28H22FN7O2/c1-2-3-18-4-7-21-22(14-18)26(33-34-27(21)37)32-20-6-8-24(29)23(15-20)28(38)36-12-10-35(11-13-36)25-9-5-19(16-30)17-31-25/h4-9,14-15,17H,10-13H2,1H3,(H,32,33)(H,34,37)
• InChIKey: TWUIKLZOMHIIKB-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 118.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-[2-fluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 169220020) is 6-[4-[2-fluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[2-fluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC#Cc1ccc2c(=O)[nH]nc(Nc3ccc(F)c(C(=O)N4CCN(c5ccc(C#N)cn5)CC4)c3)c2c1.

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

The InChIKey is TWUIKLZOMHIIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7O2/c1-2-3-18-4-7-21-22(14-18)26(33-34-27(21)37)32-20-6-8-24(29)23(15-20)28(38)36-12-10-35(11-13-36)25-9-5-19(16-30)17-31-25/h4-9,14-15,17H,10-13H2,1H3,(H,32,33)(H,34,37).

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

6-[4-[2-fluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 507.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-fluoro-5-[(4-oxo-7-prop-1-ynyl-3H-phthalazin-1-yl)amino]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169220020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).