N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C17H18BrFN4O3 — CID 31598058

IUPACN-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C17H18BrFN4O3/c1-9(2)14(21-15(24)11-5-3-4-6-12(11)19)17(26)23-22-16(25)13-7-10(18)8-20-13/h3-9,14,20H,1-2H3,(H,21,24)(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyKMLPFVRRYLVTSO-AWEZNQCLSA-N
MW425.26 g/mol
LogP2.13
Rot. Bonds5

About N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 31598058) has the molecular formula C17H18BrFN4O3 and a molecular weight of 425.26 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID31598058
Molecular FormulaC17H18BrFN4O3
Molecular Weight425.26 g/mol
Exact Mass424.05
IUPAC NameN-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C17H18BrFN4O3/c1-9(2)14(21-15(24)11-5-3-4-6-12(11)19)17(26)23-22-16(25)13-7-10(18)8-20-13/h3-9,14,20H,1-2H3,(H,21,24)(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeyKMLPFVRRYLVTSO-AWEZNQCLSA-N
XLogP2.13
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[1-[2-(2-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5114378
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42910219
N-[1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 55406031
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3385077
N-[(2S)-1-(5-chloro-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 8928056
3-(diethylsulfamoyl)-N-[1-[2-(2-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4238182
2-fluoro-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2664800
4-bromo-N'-(3-methylbutanoyl)-1H-pyrrole-2-carbohydrazide
CID 18121265
N'-[2-(3-bromophenoxy)propanoyl]-2-fluorobenzohydrazide
CID 51161486
N-[1-[1-(2,4-difluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 51150373
2-fluoro-N-[3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]benzamide
CID 51151730
2-fluoro-N-[3-methyl-1-oxo-1-(piperidin-4-ylamino)butan-2-yl]benzamide
CID 119386986

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 31598058) is N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is KMLPFVRRYLVTSO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18BrFN4O3/c1-9(2)14(21-15(24)11-5-3-4-6-12(11)19)17(26)23-22-16(25)13-7-10(18)8-20-13/h3-9,14,20H,1-2H3,(H,21,24)(H,22,25)(H,23,26)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 425.26 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 31598058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).