N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide

C21H18F2N4O3S — CID 118022871

IUPACN-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide
SMILESCn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(NS(C)(=O)=O)c(F)cc4F)c3c2)cn1
InChIInChI=1S/C21H18F2N4O3S/c1-26-11-17(16-7-20(25-31(3,29)30)19(23)8-18(16)22)15-6-12(4-5-14(15)21(26)28)13-9-24-27(2)10-13/h4-11,25H,1-3H3
InChIKeyGPNYKSPNXFZEEW-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.26
Rot. Bonds4

About N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide

N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide (PubChem CID 118022871) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide
PubChem CID118022871
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC NameN-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide
SMILESCn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(NS(C)(=O)=O)c(F)cc4F)c3c2)cn1
InChIInChI=1S/C21H18F2N4O3S/c1-26-11-17(16-7-20(25-31(3,29)30)19(23)8-18(16)22)15-6-12(4-5-14(15)21(26)28)13-9-24-27(2)10-13/h4-11,25H,1-3H3
InChIKeyGPNYKSPNXFZEEW-UHFFFAOYSA-N
XLogP3.26
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.26
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
N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide
CID 46231583
US10023592, Example 41
CID 118021649
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
1-[3-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-phenyl]-1H-pyrazole-4-carboxylic acid amide
CID 71008051
6-carbamimidoyl-4-(1-methylsulfonylpyrazol-4-yl)-N-phenylnaphthalene-2-carboxamide
CID 10116082
US10023592, Example 45
CID 118021441
US10023592, Example 213
CID 118022049
US10941160, Example 42
CID 118027825
2-[(2,4-difluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
CID 155529312

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide (CID 118022871) is N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide is Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(NS(C)(=O)=O)c(F)cc4F)c3c2)cn1.
What is the InChIKey of N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide?
The InChIKey is GPNYKSPNXFZEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c1-26-11-17(16-7-20(25-31(3,29)30)19(23)8-18(16)22)15-6-12(4-5-14(15)21(26)28)13-9-24-27(2)10-13/h4-11,25H,1-3H3.
What are the key properties of N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide?
N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide has a molecular weight of 444.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 118022871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).