4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide

C22H21FN4O3S — CID 166093873

IUPAC4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1
InChIInChI=1S/C22H21FN4O3S/c1-27(2)31(29,30)16-6-3-13(4-7-16)18-12-19(21(24)26-20(18)23)14-5-8-17-15(11-14)9-10-25-22(17)28/h3-8,11-12H,9-10H2,1-2H3,(H2,24,26)(H,25,28)
InChIKeyPGPCJAPWWWQARM-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.67
Rot. Bonds4

About 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide

4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 166093873) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
PubChem CID166093873
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1
InChIInChI=1S/C22H21FN4O3S/c1-27(2)31(29,30)16-6-3-13(4-7-16)18-12-19(21(24)26-20(18)23)14-5-8-17-15(11-14)9-10-25-22(17)28/h3-8,11-12H,9-10H2,1-2H3,(H2,24,26)(H,25,28)
InChIKeyPGPCJAPWWWQARM-UHFFFAOYSA-N
XLogP2.67
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-diethylbenzenesulfonamide
CID 166094206
6-[2-amino-6-fluoro-5-(4-propan-2-ylsulfanylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094377
6-[2-amino-6-fluoro-5-[4-(1-propan-2-yl-2,5-dihydropyrrol-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093628
6-[2-amino-5-[3-[1-(dimethylamino)ethyl]-4-hydroxyphenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093569
6-[2-amino-6-fluoro-5-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094041
4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N,N-bis(trideuteriomethyl)benzenesulfonamide
CID 129202579
6-[2-amino-6-fluoro-5-(4-piperidin-2-ylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093657
6-[2-amino-5-[4-[[(2S,6R)-2,6-dimethylpiperidin-4-yl]methyl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094243
6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylazetidin-3-yl)oxyphenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094103
6-[2-amino-5-[4-[(3R)-3-[cyclopropylmethyl(methyl)amino]pyrrolidin-1-yl]phenyl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094183
6-[2-amino-6-fluoro-5-[4-[3-[methyl(2,2,2-trifluoroethyl)amino]pyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166094151
6-[2-amino-6-fluoro-5-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093793

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide (CID 166093873) is 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2cc(-c3ccc4c(c3)CCNC4=O)c(N)nc2F)cc1.
What is the InChIKey of 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PGPCJAPWWWQARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-27(2)31(29,30)16-6-3-13(4-7-16)18-12-19(21(24)26-20(18)23)14-5-8-17-15(11-14)9-10-25-22(17)28/h3-8,11-12H,9-10H2,1-2H3,(H2,24,26)(H,25,28).
What are the key properties of 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide?
4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 440.50 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 166093873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).