N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide

C31H41F2N7O2 — CID 76730825

IUPACN-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide
SMILESCCCCC(c1ccc(C(=O)NCC(N)=NNN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)C)CC2
InChIInChI=1S/C31H41F2N7O2/c1-4-5-6-26(21-7-9-22(10-8-21)29(41)36-18-27(34)38-39-35)40-30(42)28(23-15-24(32)17-25(33)16-23)37-31(40)13-11-20(12-14-31)19(2)3/h7-10,15-17,19-20,26,39H,4-6,11-14,18,35H2,1-3H3,(H2,34,38)(H,36,41)
InChIKeyJFYKRNXQLUZSKZ-UHFFFAOYSA-N
MW581.71 g/mol
LogP4.54
Rot. Bonds11

About N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide

N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide (PubChem CID 76730825) has the molecular formula C31H41F2N7O2 and a molecular weight of 581.71 g/mol. Its IUPAC name is N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide.

Molecular Properties

Compound NameN-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide
PubChem CID76730825
Molecular FormulaC31H41F2N7O2
Molecular Weight581.71 g/mol
Exact Mass581.33
IUPAC NameN-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide
SMILESCCCCC(c1ccc(C(=O)NCC(N)=NNN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)C)CC2
InChIInChI=1S/C31H41F2N7O2/c1-4-5-6-26(21-7-9-22(10-8-21)29(41)36-18-27(34)38-39-35)40-30(42)28(23-15-24(32)17-25(33)16-23)37-31(40)13-11-20(12-14-31)19(2)3/h7-10,15-17,19-20,26,39H,4-6,11-14,18,35H2,1-3H3,(H2,34,38)(H,36,41)
InChIKeyJFYKRNXQLUZSKZ-UHFFFAOYSA-N
XLogP4.54
TPSA138.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
The IUPAC name of N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide (CID 76730825) is N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide.
What is the SMILES notation for N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
The canonical SMILES for N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide is CCCCC(c1ccc(C(=O)NCC(N)=NNN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)C)CC2.
What is the InChIKey of N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
The InChIKey is JFYKRNXQLUZSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F2N7O2/c1-4-5-6-26(21-7-9-22(10-8-21)29(41)36-18-27(34)38-39-35)40-30(42)28(23-15-24(32)17-25(33)16-23)37-31(40)13-11-20(12-14-31)19(2)3/h7-10,15-17,19-20,26,39H,4-6,11-14,18,35H2,1-3H3,(H2,34,38)(H,36,41).
What are the key properties of N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide?
N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide has a molecular weight of 581.71 g/mol, XLogP of 4.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzamide is sourced from PubChem (CID 76730825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).