N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide

C23H23FN4O3S — CID 118028251

IUPACN-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c(C)cc1F
InChIInChI=1S/C23H23FN4O3S/c1-5-32(30,31)26-22-10-18(14(2)8-21(22)24)20-13-27(3)23(29)17-7-6-15(9-19(17)20)16-11-25-28(4)12-16/h6-13,26H,5H2,1-4H3
InChIKeyZKTJRYMVSUFLDD-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.82
Rot. Bonds5

About N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide

N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide (PubChem CID 118028251) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
PubChem CID118028251
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC NameN-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c(C)cc1F
InChIInChI=1S/C23H23FN4O3S/c1-5-32(30,31)26-22-10-18(14(2)8-21(22)24)20-13-27(3)23(29)17-7-6-15(9-19(17)20)16-11-25-28(4)12-16/h6-13,26H,5H2,1-4H3
InChIKeyZKTJRYMVSUFLDD-UHFFFAOYSA-N
XLogP3.82
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
CID 118021720
US10023592, Example 41
CID 118021649
US10023592, Example 43
CID 118022871
US10941160, Example 41
CID 118027823
US10941160, Example 43
CID 118027824
N-({1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methyl)-4-fluorobenzamide
CID 16187849
N'-cyclohexylsulfonyl-5-(1-ethylpyrazol-4-yl)-2-fluoro-3-methylbenzohydrazide
CID 168474267
N'-cyclohexylsulfonyl-2-fluoro-3-methyl-5-(1-methylpyrazol-4-yl)benzohydrazide
CID 168474269
US10023592, Example 45
CID 118021441
US10023592, Example 213
CID 118022049
US10941160, Example 42
CID 118027825
N'-cyclohexylsulfonyl-2-fluoro-3-methyl-5-(1-propylpyrazol-4-yl)benzohydrazide
CID 168474264

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide (CID 118028251) is N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3ccc(-c4cnn(C)c4)cc23)c(C)cc1F.
What is the InChIKey of N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?
The InChIKey is ZKTJRYMVSUFLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-5-32(30,31)26-22-10-18(14(2)8-21(22)24)20-13-27(3)23(29)17-7-6-15(9-19(17)20)16-11-25-28(4)12-16/h6-13,26H,5H2,1-4H3.
What are the key properties of N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide?
N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide has a molecular weight of 454.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-methyl-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 118028251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).