6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide

C31H34FN7O3 — CID 162515622

About 6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide

6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide (PubChem CID 162515622) has the molecular formula C31H34FN7O3 and a molecular weight of 571.66 g/mol. Its IUPAC name is 6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide
• PubChem CID: 162515622
• Molecular Formula: C31H34FN7O3
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.27
• IUPAC Name: 6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide
• SMILES: Nc1ccc(C(=O)NCCCCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cn1
• InChI: InChI=1S/C31H34FN7O3/c32-26-10-8-21(19-27-23-6-2-3-7-24(23)30(41)37-36-27)18-25(26)31(42)39-16-14-38(15-17-39)13-5-1-4-12-34-29(40)22-9-11-28(33)35-20-22/h2-3,6-11,18,20H,1,4-5,12-17,19H2,(H2,33,35)(H,34,40)(H,37,41)
• InChIKey: UETCTDVYKQBSLW-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 137.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide?

The IUPAC name of 6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide (CID 162515622) is 6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide?

The canonical SMILES for 6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide is Nc1ccc(C(=O)NCCCCCN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cn1.

What is the InChIKey of 6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide?

The InChIKey is UETCTDVYKQBSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O3/c32-26-10-8-21(19-27-23-6-2-3-7-24(23)30(41)37-36-27)18-25(26)31(42)39-16-14-38(15-17-39)13-5-1-4-12-34-29(40)22-9-11-28(33)35-20-22/h2-3,6-11,18,20H,1,4-5,12-17,19H2,(H2,33,35)(H,34,40)(H,37,41).

What are the key properties of 6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide?

6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide is sourced from PubChem (CID 162515622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).