6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid

C23H18FN3O4S — CID 16660573

IUPAC6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid
SMILESO=C(CSC1c2ccccc2C(=O)N1Cc1ccc(F)cc1)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C23H18FN3O4S/c24-16-8-5-14(6-9-16)12-27-21(29)17-3-1-2-4-18(17)22(27)32-13-20(28)26-19-10-7-15(11-25-19)23(30)31/h1-11,22H,12-13H2,(H,30,31)(H,25,26,28)
InChIKeyUIPANEZLMAKCOE-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.95
Rot. Bonds7

About 6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid

6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid (PubChem CID 16660573) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is 6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid
PubChem CID16660573
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC Name6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid
SMILESO=C(CSC1c2ccccc2C(=O)N1Cc1ccc(F)cc1)Nc1ccc(C(=O)O)cn1
InChIInChI=1S/C23H18FN3O4S/c24-16-8-5-14(6-9-16)12-27-21(29)17-3-1-2-4-18(17)22(27)32-13-20(28)26-19-10-7-15(11-25-19)23(30)31/h1-11,22H,12-13H2,(H,30,31)(H,25,26,28)
InChIKeyUIPANEZLMAKCOE-UHFFFAOYSA-N
XLogP3.95
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid (CID 16660573) is 6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid is O=C(CSC1c2ccccc2C(=O)N1Cc1ccc(F)cc1)Nc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid?
The InChIKey is UIPANEZLMAKCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c24-16-8-5-14(6-9-16)12-27-21(29)17-3-1-2-4-18(17)22(27)32-13-20(28)26-19-10-7-15(11-25-19)23(30)31/h1-11,22H,12-13H2,(H,30,31)(H,25,26,28).
What are the key properties of 6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid?
6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl]sulfanyl]acetyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 16660573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).