6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide

C₃₃H₃₈FN₁₁O₂ — CID 154968101

About 6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide

6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide (PubChem CID 154968101) has the molecular formula C₃₃H₃₈FN₁₁O₂ and a molecular weight of 639.74 g/mol. Its IUPAC name is 6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide
• PubChem CID: 154968101
• Molecular Formula: C₃₃H₃₈FN₁₁O₂
• Molecular Weight: 639.74 g/mol
• Exact Mass: 639.32
• IUPAC Name: 6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide
• SMILES: [H]/N=C(\c1ccc(F)cn1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cn5)CC4)C3)C2=O)ccc1N
• InChI: InChI=1S/C33H38FN11O2/c1-38-21-41-31(37)22-2-7-28(40-17-22)43-12-14-44(15-13-43)29(46)19-42-10-8-33(20-42)9-11-45(32(33)47)24-4-5-26(35)25(16-24)30(36)27-6-3-23(34)18-39-27/h2-7,16-18,21,36H,8-15,19-20,35H2,1H3,(H2,37,38,41)/b36-30-/t33-/m0/s1
• InChIKey: XSMMMBZXJUOOJK-LKQVNBRQSA-N
• XLogP: 1.76
• TPSA: 173.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.74
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide?

The IUPAC name of 6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide (CID 154968101) is 6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide.

What is the SMILES notation for 6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide?

The canonical SMILES for 6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide is [H]/N=C(\c1ccc(F)cn1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cn5)CC4)C3)C2=O)ccc1N.

What is the InChIKey of 6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide?

The InChIKey is XSMMMBZXJUOOJK-LKQVNBRQSA-N. The full InChI is InChI=1S/C33H38FN11O2/c1-38-21-41-31(37)22-2-7-28(40-17-22)43-12-14-44(15-13-43)29(46)19-42-10-8-33(20-42)9-11-45(32(33)47)24-4-5-26(35)25(16-24)30(36)27-6-3-23(34)18-39-27/h2-7,16-18,21,36H,8-15,19-20,35H2,1H3,(H2,37,38,41)/b36-30-/t33-/m0/s1.

What are the key properties of 6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide?

6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide has a molecular weight of 639.74 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 154968101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154968101 — identifiers, structure, computed properties (public domain)

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