N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide

C22H24FN5O4 — CID 25329739

IUPACN'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O4/c1-13-11-17(14(2)28(13)16-7-5-15(23)6-8-16)19(30)26-25-18(29)12-27-20(31)22(24-21(27)32)9-3-4-10-22/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,24,32)(H,25,29)(H,26,30)
InChIKeyCMMPQHJJVAYYKP-UHFFFAOYSA-N
MW441.46 g/mol
LogP1.86
Rot. Bonds4

About N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide

N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide (PubChem CID 25329739) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide
PubChem CID25329739
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC NameN'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide
SMILESCc1cc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O4/c1-13-11-17(14(2)28(13)16-7-5-15(23)6-8-16)19(30)26-25-18(29)12-27-20(31)22(24-21(27)32)9-3-4-10-22/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,24,32)(H,25,29)(H,26,30)
InChIKeyCMMPQHJJVAYYKP-UHFFFAOYSA-N
XLogP1.86
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 3986972
3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622530
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
2-[1-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid
CID 119217378
(5R)-5-(4-chlorophenyl)-3-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41100981
N-[2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]hydrazinyl]-2-oxoethyl]-2-phenoxyacetamide
CID 24540815
3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7175038
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 2085043
N-[(2,5-difluorophenyl)methyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 138997783
N-(3,5-difluorophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)acetamide
CID 46665812
1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride
CID 119432577
N-(2-chloro-4-fluorophenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 2701817

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide?
The IUPAC name of N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide (CID 25329739) is N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide.
What is the SMILES notation for N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide?
The canonical SMILES for N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide is Cc1cc(C(=O)NNC(=O)CN2C(=O)NC3(CCCC3)C2=O)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide?
The InChIKey is CMMPQHJJVAYYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4/c1-13-11-17(14(2)28(13)16-7-5-15(23)6-8-16)19(30)26-25-18(29)12-27-20(31)22(24-21(27)32)9-3-4-10-22/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,24,32)(H,25,29)(H,26,30).
What are the key properties of N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide?
N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide has a molecular weight of 441.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide is sourced from PubChem (CID 25329739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).