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

IUPAC6-[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
InChIInChI=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
InChIKeyXSMMMBZXJUOOJK-LKQVNBRQSA-N
MW639.74 g/mol
LogP1.76
Rot. Bonds8

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 Name6-[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 CID154968101
Molecular FormulaC33H38FN11O2
Molecular Weight639.74 g/mol
Exact Mass639.32
IUPAC Name6-[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
InChIInChI=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
InChIKeyXSMMMBZXJUOOJK-LKQVNBRQSA-N
XLogP1.76
TPSA173.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.74
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

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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).