2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide

C23H22F2N4O3 — CID 29266182

IUPAC2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NNC(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C23H22F2N4O3/c1-14(2)20(26-22(31)19-16(24)9-7-10-17(19)25)23(32)28-27-21(30)15-8-3-4-11-18(15)29-12-5-6-13-29/h3-14,20H,1-2H3,(H,26,31)(H,27,30)(H,28,32)/t20-/m0/s1
InChIKeyIYGXXLZXXAFAOW-FQEVSTJZSA-N
MW440.45 g/mol
LogP2.97
Rot. Bonds6

About 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide

2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide (PubChem CID 29266182) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide
PubChem CID29266182
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NNC(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C23H22F2N4O3/c1-14(2)20(26-22(31)19-16(24)9-7-10-17(19)25)23(32)28-27-21(30)15-8-3-4-11-18(15)29-12-5-6-13-29/h3-14,20H,1-2H3,(H,26,31)(H,27,30)(H,28,32)/t20-/m0/s1
InChIKeyIYGXXLZXXAFAOW-FQEVSTJZSA-N
XLogP2.97
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(2,5-dimethylfuran-3-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55331925
2,6-difluoro-N-[1-[2-[2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55342334
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42910277
N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 40706020
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
N'-(2-methylsulfanylbenzoyl)-2-pyrrol-1-ylbenzohydrazide
CID 4807845
4-tert-butyl-N-[1-[2-(2-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5114378
N-[1-[2-[(2,3-dimethylphenyl)carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55350899
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
2,6-difluoro-N-[3-methyl-1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]butan-2-yl]benzamide
CID 55343399
N-[(2S)-1-[2-[2-(3-bromophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55937323
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide (CID 29266182) is 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NNC(=O)c1ccccc1-n1cccc1.
What is the InChIKey of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide?
The InChIKey is IYGXXLZXXAFAOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-14(2)20(26-22(31)19-16(24)9-7-10-17(19)25)23(32)28-27-21(30)15-8-3-4-11-18(15)29-12-5-6-13-29/h3-14,20H,1-2H3,(H,26,31)(H,27,30)(H,28,32)/t20-/m0/s1.
What are the key properties of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide?
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide has a molecular weight of 440.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 29266182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).