4-[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)benzenecarboximidamide

C34H39FN10O2 — CID 154586784

IUPAC4-[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)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)ccc1N
InChIInChI=1S/C34H39FN10O2/c1-39-22-41-32(38)23-2-5-25(6-3-23)43-14-16-44(17-15-43)30(46)20-42-12-10-34(21-42)11-13-45(33(34)47)26-7-8-28(36)27(18-26)31(37)29-9-4-24(35)19-40-29/h2-9,18-19,22,37H,10-17,20-21,36H2,1H3,(H2,38,39,41)/b37-31-/t34-/m0/s1
InChIKeyOTZVHKMBZBRUDI-WIKJHCGESA-N
MW638.75 g/mol
LogP2.36
Rot. Bonds8

About 4-[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)benzenecarboximidamide

4-[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)benzenecarboximidamide (PubChem CID 154586784) has the molecular formula C34H39FN10O2 and a molecular weight of 638.75 g/mol. Its IUPAC name is 4-[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)benzenecarboximidamide.

Molecular Properties

Compound Name4-[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)benzenecarboximidamide
PubChem CID154586784
Molecular FormulaC34H39FN10O2
Molecular Weight638.75 g/mol
Exact Mass638.32
IUPAC Name4-[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)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)ccc1N
InChIInChI=1S/C34H39FN10O2/c1-39-22-41-32(38)23-2-5-25(6-3-23)43-14-16-44(17-15-43)30(46)20-42-12-10-34(21-42)11-13-45(33(34)47)26-7-8-28(36)27(18-26)31(37)29-9-4-24(35)19-40-29/h2-9,18-19,22,37H,10-17,20-21,36H2,1H3,(H2,38,39,41)/b37-31-/t34-/m0/s1
InChIKeyOTZVHKMBZBRUDI-WIKJHCGESA-N
XLogP2.36
TPSA160.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.75
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 4-[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)benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[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)benzenecarboximidamide?
The IUPAC name of 4-[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)benzenecarboximidamide (CID 154586784) is 4-[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)benzenecarboximidamide.
What is the SMILES notation for 4-[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)benzenecarboximidamide?
The canonical SMILES for 4-[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)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)ccc1N.
What is the InChIKey of 4-[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)benzenecarboximidamide?
The InChIKey is OTZVHKMBZBRUDI-WIKJHCGESA-N. The full InChI is InChI=1S/C34H39FN10O2/c1-39-22-41-32(38)23-2-5-25(6-3-23)43-14-16-44(17-15-43)30(46)20-42-12-10-34(21-42)11-13-45(33(34)47)26-7-8-28(36)27(18-26)31(37)29-9-4-24(35)19-40-29/h2-9,18-19,22,37H,10-17,20-21,36H2,1H3,(H2,38,39,41)/b37-31-/t34-/m0/s1.
What are the key properties of 4-[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)benzenecarboximidamide?
4-[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)benzenecarboximidamide has a molecular weight of 638.75 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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)benzenecarboximidamide is sourced from PubChem (CID 154586784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).