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

C33H34FN7O3 — CID 162515621

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

N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 162515621) has the molecular formula C33H34FN7O3 and a molecular weight of 595.68 g/mol. Its IUPAC name is N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
• PubChem CID: 162515621
• Molecular Formula: C33H34FN7O3
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.27
• IUPAC Name: N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
• SMILES: O=C(NCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)c1cc2cnccc2[nH]1
• InChI: InChI=1S/C33H34FN7O3/c34-27-9-8-22(19-29-24-6-2-3-7-25(24)31(42)39-38-29)18-26(27)33(44)41-16-14-40(15-17-41)13-5-1-4-11-36-32(43)30-20-23-21-35-12-10-28(23)37-30/h2-3,6-10,12,18,20-21,37H,1,4-5,11,13-17,19H2,(H,36,43)(H,39,42)
• InChIKey: QIMFJPZXKMSNOD-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 162515621) is N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

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

The canonical SMILES for N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is O=C(NCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)c1cc2cnccc2[nH]1.

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

The InChIKey is QIMFJPZXKMSNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O3/c34-27-9-8-22(19-29-24-6-2-3-7-25(24)31(42)39-38-29)18-26(27)33(44)41-16-14-40(15-17-41)13-5-1-4-11-36-32(43)30-20-23-21-35-12-10-28(23)37-30/h2-3,6-10,12,18,20-21,37H,1,4-5,11,13-17,19H2,(H,36,43)(H,39,42).

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

N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 595.68 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 162515621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).