4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide

C35H38FN9O2 — CID 154586826

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

4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (PubChem CID 154586826) has the molecular formula C35H38FN9O2 and a molecular weight of 635.75 g/mol. Its IUPAC name is 4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• PubChem CID: 154586826
• Molecular Formula: C35H38FN9O2
• Molecular Weight: 635.75 g/mol
• Exact Mass: 635.31
• IUPAC Name: 4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide
• SMILES: [H]/N=C(\c1ccc(F)cn1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N
• InChI: InChI=1S/C35H38FN9O2/c1-40-22-42-33(39)25-4-2-23(3-5-25)24-10-14-44(15-11-24)31(46)20-43-16-12-35(21-43)13-17-45(34(35)47)27-7-8-29(37)28(18-27)32(38)30-9-6-26(36)19-41-30/h2-10,18-19,22,38H,11-17,20-21,37H2,1H3,(H2,39,40,42)/b38-32-/t35-/m0/s1
• InChIKey: LSNKDZWBFJRSHK-ZZFSDAOZSA-N
• XLogP: 3.33
• TPSA: 157.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide?

The IUPAC name of 4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide (CID 154586826) is 4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide.

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

The canonical SMILES for 4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is [H]/N=C(\c1ccc(F)cn1)c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(/C(N)=N/C=N/C)cc5)CC4)C3)C2=O)ccc1N.

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

The InChIKey is LSNKDZWBFJRSHK-ZZFSDAOZSA-N. The full InChI is InChI=1S/C35H38FN9O2/c1-40-22-42-33(39)25-4-2-23(3-5-25)24-10-14-44(15-11-24)31(46)20-43-16-12-35(21-43)13-17-45(34(35)47)27-7-8-29(37)28(18-27)32(38)30-9-6-26(36)19-41-30/h2-10,18-19,22,38H,11-17,20-21,37H2,1H3,(H2,39,40,42)/b38-32-/t35-/m0/s1.

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

4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide has a molecular weight of 635.75 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[(5S)-2-[4-amino-3-(5-fluoropyridine-2-carboximidoyl)phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-N'-(methyliminomethyl)benzenecarboximidamide is sourced from PubChem (CID 154586826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).