3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide

C23H20F2N4O4S — CID 58869816

IUPAC3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CCC2c3c(F)cccc3C(=O)N2Cc2ccc(F)cc2)nc1
InChIInChI=1S/C23H20F2N4O4S/c24-15-6-4-14(5-7-15)13-29-19(22-17(23(29)31)2-1-3-18(22)25)9-11-21(30)28-20-10-8-16(12-27-20)34(26,32)33/h1-8,10,12,19H,9,11,13H2,(H2,26,32,33)(H,27,28,30)
InChIKeyJVTBIIFZCYJHOG-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.12
Rot. Bonds7

About 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide

3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide (PubChem CID 58869816) has the molecular formula C23H20F2N4O4S and a molecular weight of 486.50 g/mol. Its IUPAC name is 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide
PubChem CID58869816
Molecular FormulaC23H20F2N4O4S
Molecular Weight486.50 g/mol
Exact Mass486.12
IUPAC Name3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CCC2c3c(F)cccc3C(=O)N2Cc2ccc(F)cc2)nc1
InChIInChI=1S/C23H20F2N4O4S/c24-15-6-4-14(5-7-15)13-29-19(22-17(23(29)31)2-1-3-18(22)25)9-11-21(30)28-20-10-8-16(12-27-20)34(26,32)33/h1-8,10,12,19H,9,11,13H2,(H2,26,32,33)(H,27,28,30)
InChIKeyJVTBIIFZCYJHOG-UHFFFAOYSA-N
XLogP3.12
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide (CID 58869816) is 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide is NS(=O)(=O)c1ccc(NC(=O)CCC2c3c(F)cccc3C(=O)N2Cc2ccc(F)cc2)nc1.
What is the InChIKey of 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide?
The InChIKey is JVTBIIFZCYJHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O4S/c24-15-6-4-14(5-7-15)13-29-19(22-17(23(29)31)2-1-3-18(22)25)9-11-21(30)28-20-10-8-16(12-27-20)34(26,32)33/h1-8,10,12,19H,9,11,13H2,(H2,26,32,33)(H,27,28,30).
What are the key properties of 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide?
3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide has a molecular weight of 486.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]-N-(5-sulfamoyl-2-pyridinyl)propanamide is sourced from PubChem (CID 58869816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).