2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide

C24H23FN4O2S — CID 91062978

IUPAC2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide
SMILESCN(C)c1ccc(Cn2c(O)c3cccc(F)c3c2SCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C24H23FN4O2S/c1-28(2)17-11-9-16(10-12-17)14-29-23(31)18-6-5-7-19(25)22(18)24(29)32-15-21(30)27-20-8-3-4-13-26-20/h3-13,31H,14-15H2,1-2H3,(H,26,27,30)
InChIKeyBBVFJXZGWSWNEM-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.73
Rot. Bonds7

About 2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide

2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide (PubChem CID 91062978) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide
PubChem CID91062978
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Name2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide
SMILESCN(C)c1ccc(Cn2c(O)c3cccc(F)c3c2SCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C24H23FN4O2S/c1-28(2)17-11-9-16(10-12-17)14-29-23(31)18-6-5-7-19(25)22(18)24(29)32-15-21(30)27-20-8-3-4-13-26-20/h3-13,31H,14-15H2,1-2H3,(H,26,27,30)
InChIKeyBBVFJXZGWSWNEM-UHFFFAOYSA-N
XLogP4.73
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[4-(difluoromethoxy)phenyl]methyl]-5-hydroxy-3,4-dimethylpyrrol-2-yl]sulfanyl-N-pyridin-2-ylacetamide
CID 91354986
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86906709
2-(2-benzyl-3-hydroxyisoindol-1-yl)oxy-N-pyridin-2-ylacetamide
CID 91300907
N-[4-(dimethylamino)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 2964221
N-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide
CID 687330
2-methylsulfanyl-N-pyridin-2-ylacetamide
CID 130725350
3-[4,7-dichloro-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindol-1-yl]-N-pyridin-2-ylpropanamide
CID 91361558
2-(8-fluoro-2-methyl-4-oxoquinolin-1-yl)-N-pyridin-2-ylacetamide
CID 43832728
1-[(4-fluorophenyl)methyl]-6-oxo-N-pyridin-2-ylpyridazine-3-carboxamide
CID 30859072
2-fluoro-N-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylphenyl]benzamide
CID 18913011
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-pyridin-2-ylacetamide
CID 933898
methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate
CID 90719015

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide (CID 91062978) is 2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide is CN(C)c1ccc(Cn2c(O)c3cccc(F)c3c2SCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of 2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide?
The InChIKey is BBVFJXZGWSWNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-28(2)17-11-9-16(10-12-17)14-29-23(31)18-6-5-7-19(25)22(18)24(29)32-15-21(30)27-20-8-3-4-13-26-20/h3-13,31H,14-15H2,1-2H3,(H,26,27,30).
What are the key properties of 2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide?
2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide has a molecular weight of 450.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(dimethylamino)phenyl]methyl]-7-fluoro-3-hydroxyisoindol-1-yl]sulfanyl-N-pyridin-2-ylacetamide is sourced from PubChem (CID 91062978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).