4-[4-[2-[(5S)-2-[3-(5-fluoropyridine-2-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C35H40FN9O2 — CID 157269721

About 4-[4-[2-[(5S)-2-[3-(5-fluoropyridine-2-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide

4-[4-[2-[(5S)-2-[3-(5-fluoropyridine-2-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 157269721) has the molecular formula C35H40FN9O2 and a molecular weight of 637.76 g/mol. Its IUPAC name is 4-[4-[2-[(5S)-2-[3-(5-fluoropyridine-2-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[4-[2-[(5S)-2-[3-(5-fluoropyridine-2-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• PubChem CID: 157269721
• Molecular Formula: C35H40FN9O2
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.33
• IUPAC Name: 4-[4-[2-[(5S)-2-[3-(5-fluoropyridine-2-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• SMILES: [H]/N=C(\c1ccc(F)cn1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1C
• InChI: InChI=1S/C35H40FN9O2/c1-24-3-7-28(19-29(24)32(37)30-10-6-26(36)20-40-30)45-14-12-35(34(45)47)11-13-42(22-35)21-31(46)44-17-15-43(16-18-44)27-8-4-25(5-9-27)33(38)41-23-39-2/h3-10,19-20,23,37H,11-18,21-22H2,1-2H3,(H2,38,39,41)/b37-32-/t35-/m0/s1
• InChIKey: AYJYVPGDEJZDOX-KHNWGZEFSA-N
• XLogP: 3.09
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[(5S)-2-[3-(5-fluoropyridine-2-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 157269721) is 4-[4-[2-[(5S)-2-[3-(5-fluoropyridine-2-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

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

The canonical SMILES for 4-[4-[2-[(5S)-2-[3-(5-fluoropyridine-2-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide is [H]/N=C(\c1ccc(F)cn1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CCN(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1C.

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

The InChIKey is AYJYVPGDEJZDOX-KHNWGZEFSA-N. The full InChI is InChI=1S/C35H40FN9O2/c1-24-3-7-28(19-29(24)32(37)30-10-6-26(36)20-40-30)45-14-12-35(34(45)47)11-13-42(22-35)21-31(46)44-17-15-43(16-18-44)27-8-4-25(5-9-27)33(38)41-23-39-2/h3-10,19-20,23,37H,11-18,21-22H2,1-2H3,(H2,38,39,41)/b37-32-/t35-/m0/s1.

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

4-[4-[2-[(5S)-2-[3-(5-fluoropyridine-2-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 637.76 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(5S)-2-[3-(5-fluoropyridine-2-carboximidoyl)-4-methylphenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]piperazin-1-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 157269721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).