N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide

C22H23FN4O3S — CID 176960683

IUPACN-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
SMILESCC(=O)NS(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CC1
InChIInChI=1S/C22H23FN4O3S/c1-15(28)25-31(30)27-10-8-17(9-11-27)16-3-6-21(7-4-16)24-22(29)26-13-18-2-5-20(23)12-19(18)14-26/h2-8,12H,9-11,13-14H2,1H3,(H,24,29)(H,25,28)
InChIKeyJCUJBEKGMMZTFP-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.18
Rot. Bonds4

About N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide

N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176960683) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
PubChem CID176960683
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC NameN-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
SMILESCC(=O)NS(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CC1
InChIInChI=1S/C22H23FN4O3S/c1-15(28)25-31(30)27-10-8-17(9-11-27)16-3-6-21(7-4-16)24-22(29)26-13-18-2-5-20(23)12-19(18)14-26/h2-8,12H,9-11,13-14H2,1H3,(H,24,29)(H,25,28)
InChIKeyJCUJBEKGMMZTFP-UHFFFAOYSA-N
XLogP3.18
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide 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

N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176961080
5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960401
N-[4-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfinyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960884
N-[4-[1-(2-acetamido-2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960344
ethane;5-fluoro-N-(4-heptan-4-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 176960851
5-fluoro-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 175773475
methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176961003
N-(4-fluorophenyl)-3-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 75401002
5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960520
N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960386
tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68751289
N-[4-[1-(1,1-dihydroxythiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 68751511

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide (CID 176960683) is N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide is CC(=O)NS(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CC1.
What is the InChIKey of N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is JCUJBEKGMMZTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-15(28)25-31(30)27-10-8-17(9-11-27)16-3-6-21(7-4-16)24-22(29)26-13-18-2-5-20(23)12-19(18)14-26/h2-8,12H,9-11,13-14H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide?
N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176960683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).