2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide

C23H25FN4O3 — CID 55767418

IUPAC2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)Nc1cccc(OCCn2cccn2)c1
InChIInChI=1S/C23H25FN4O3/c1-16(2)21(27-22(29)19-9-3-4-10-20(19)24)23(30)26-17-7-5-8-18(15-17)31-14-13-28-12-6-11-25-28/h3-12,15-16,21H,13-14H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyLGLDBSXGDADQJT-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.49
Rot. Bonds9

About 2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide

2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide (PubChem CID 55767418) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide
PubChem CID55767418
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1F)C(=O)Nc1cccc(OCCn2cccn2)c1
InChIInChI=1S/C23H25FN4O3/c1-16(2)21(27-22(29)19-9-3-4-10-20(19)24)23(30)26-17-7-5-8-18(15-17)31-14-13-28-12-6-11-25-28/h3-12,15-16,21H,13-14H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyLGLDBSXGDADQJT-UHFFFAOYSA-N
XLogP3.49
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55880459
N-(2-methylpropyl)-N'-[3-(2-pyrazol-1-ylethoxy)phenyl]oxamide
CID 87039258
2-fluoro-N-[3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51237886
4-fluoro-N-[2-oxo-2-[3-(2-pyrazol-1-ylethoxy)anilino]ethyl]benzamide
CID 55766765
2-phenoxy-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyridine-3-carboxamide
CID 55880460
N-[1-(4-ethoxy-3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42916532
2-fluoro-N-[3-methyl-1-oxo-1-[3-(piperidin-1-ylmethyl)anilino]butan-2-yl]benzamide
CID 55654631
4-phenyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55767479
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[3-(2-pyrazol-1-ylethoxy)phenyl]propanamide
CID 55968780
2-chloro-5-(propan-2-ylsulfamoyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55881225
N-[3-(2-pyrazol-1-ylethoxy)phenyl]-2H-benzotriazole-4-carboxamide
CID 86804269
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3385077

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide (CID 55767418) is 2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1F)C(=O)Nc1cccc(OCCn2cccn2)c1.
What is the InChIKey of 2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide?
The InChIKey is LGLDBSXGDADQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-16(2)21(27-22(29)19-9-3-4-10-20(19)24)23(30)26-17-7-5-8-18(15-17)31-14-13-28-12-6-11-25-28/h3-12,15-16,21H,13-14H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide?
2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide has a molecular weight of 424.48 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-methyl-1-oxo-1-[3-(2-pyrazol-1-ylethoxy)anilino]butan-2-yl]benzamide is sourced from PubChem (CID 55767418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).