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

C30H27FN6O3 — CID 169219735

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

ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 169219735) has the molecular formula C30H27FN6O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 169219735
• Molecular Formula: C30H27FN6O3
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.21
• IUPAC Name: ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: CC.CC#Cc1ccc2c(Oc3ccc(F)c(C(=O)N4CCN(c5ccc(C#N)cn5)CC4)c3)n[nH]c(=O)c2c1
• InChI: InChI=1S/C28H21FN6O3.C2H6/c1-2-3-18-4-7-21-22(14-18)26(36)32-33-27(21)38-20-6-8-24(29)23(15-20)28(37)35-12-10-34(11-13-35)25-9-5-19(16-30)17-31-25;1-2/h4-9,14-15,17H,10-13H2,1H3,(H,32,36);1-2H3
• InChIKey: RRBIRDYONLFKKF-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 115.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
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 ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 169219735) is ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC.CC#Cc1ccc2c(Oc3ccc(F)c(C(=O)N4CCN(c5ccc(C#N)cn5)CC4)c3)n[nH]c(=O)c2c1.

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

The InChIKey is RRBIRDYONLFKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6O3.C2H6/c1-2-3-18-4-7-21-22(14-18)26(36)32-33-27(21)38-20-6-8-24(29)23(15-20)28(37)35-12-10-34(11-13-35)25-9-5-19(16-30)17-31-25;1-2/h4-9,14-15,17H,10-13H2,1H3,(H,32,36);1-2H3.

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

ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 538.58 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-[4-[2-fluoro-5-[(4-oxo-6-prop-1-ynyl-3H-phthalazin-1-yl)oxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169219735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).