N-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide

C34H44F2N6O2 — CID 76730573

IUPACN-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
SMILESCC(C)(C)CCC(c1ccc(C(=O)NCC(N)=NN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C1(C)CC1)CC2
InChIInChI=1S/C34H44F2N6O2/c1-32(2,3)12-11-27(21-5-7-22(8-6-21)30(43)39-20-28(37)41-38)42-31(44)29(23-17-25(35)19-26(36)18-23)40-34(42)13-9-24(10-14-34)33(4)15-16-33/h5-8,17-19,24,27H,9-16,20,38H2,1-4H3,(H2,37,41)(H,39,43)
InChIKeyAZTCCGGNPRTJFD-UHFFFAOYSA-N
MW606.76 g/mol
LogP5.81
Rot. Bonds9

About N-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide

N-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide (PubChem CID 76730573) has the molecular formula C34H44F2N6O2 and a molecular weight of 606.76 g/mol. Its IUPAC name is N-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
PubChem CID76730573
Molecular FormulaC34H44F2N6O2
Molecular Weight606.76 g/mol
Exact Mass606.35
IUPAC NameN-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
SMILESCC(C)(C)CCC(c1ccc(C(=O)NCC(N)=NN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C1(C)CC1)CC2
InChIInChI=1S/C34H44F2N6O2/c1-32(2,3)12-11-27(21-5-7-22(8-6-21)30(43)39-20-28(37)41-38)42-31(44)29(23-17-25(35)19-26(36)18-23)40-34(42)13-9-24(10-14-34)33(4)15-16-33/h5-8,17-19,24,27H,9-16,20,38H2,1-4H3,(H2,37,41)(H,39,43)
InChIKeyAZTCCGGNPRTJFD-UHFFFAOYSA-N
XLogP5.81
TPSA126.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
The IUPAC name of N-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide (CID 76730573) is N-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide.
What is the SMILES notation for N-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
The canonical SMILES for N-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide is CC(C)(C)CCC(c1ccc(C(=O)NCC(N)=NN)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C1(C)CC1)CC2.
What is the InChIKey of N-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
The InChIKey is AZTCCGGNPRTJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F2N6O2/c1-32(2,3)12-11-27(21-5-7-22(8-6-21)30(43)39-20-28(37)41-38)42-31(44)29(23-17-25(35)19-26(36)18-23)40-34(42)13-9-24(10-14-34)33(4)15-16-33/h5-8,17-19,24,27H,9-16,20,38H2,1-4H3,(H2,37,41)(H,39,43).
What are the key properties of N-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
N-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide has a molecular weight of 606.76 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-hydrazinylideneethyl)-4-[1-[2-(3,5-difluorophenyl)-8-(1-methylcyclopropyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide is sourced from PubChem (CID 76730573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).