Acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C₃₀H₂₉FN₆O₃ — CID 169219751

About Acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

Acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 169219751) has the molecular formula C₃₀H₂₉FN₆O₃ and a molecular weight of 540.60 g/mol. Its IUPAC name is acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: Acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 169219751
• Molecular Formula: C₃₀H₂₉FN₆O₃
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.23
• IUPAC Name: acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: C#C.CC.N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccc(O)cc45)ccc3F)CC2)nc1
• InChI: InChI=1S/C26H21FN6O3.C2H6.C2H2/c27-22-5-1-16(12-23-20-13-18(34)3-4-19(20)25(35)31-30-23)11-21(22)26(36)33-9-7-32(8-10-33)24-6-2-17(14-28)15-29-24;2*1-2/h1-6,11,13,15,34H,7-10,12H2,(H,31,35);1-2H3;1-2H
• InChIKey: UNKGEIBOOFZYQO-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 126.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.86
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 Acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of Acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 169219751) is acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for Acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for Acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is C#C.CC.N#Cc1ccc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccc(O)cc45)ccc3F)CC2)nc1.

What is the InChIKey of Acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is UNKGEIBOOFZYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O3.C2H6.C2H2/c27-22-5-1-16(12-23-20-13-18(34)3-4-19(20)25(35)31-30-23)11-21(22)26(36)33-9-7-32(8-10-33)24-6-2-17(14-28)15-29-24;2*1-2/h1-6,11,13,15,34H,7-10,12H2,(H,31,35);1-2H3;1-2H.

What are the key properties of Acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

Acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 540.60 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Acetylene;ethane;6-[4-[2-fluoro-5-[(7-hydroxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169219751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169219751 — identifiers, structure, computed properties (public domain)

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