N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide

C21H19FN4O3S — CID 118021649

IUPACN-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide
SMILESCn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(NS(C)(=O)=O)ccc4F)c3c2)cn1
InChIInChI=1S/C21H19FN4O3S/c1-25-12-19(18-9-15(5-7-20(18)22)24-30(3,28)29)17-8-13(4-6-16(17)21(25)27)14-10-23-26(2)11-14/h4-12,24H,1-3H3
InChIKeyAEOXMKJVUSKLDC-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.12
Rot. Bonds4

About N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide

N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide (PubChem CID 118021649) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide
PubChem CID118021649
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC NameN-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide
SMILESCn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(NS(C)(=O)=O)ccc4F)c3c2)cn1
InChIInChI=1S/C21H19FN4O3S/c1-25-12-19(18-9-15(5-7-20(18)22)24-30(3,28)29)17-8-13(4-6-16(17)21(25)27)14-10-23-26(2)11-14/h4-12,24H,1-3H3
InChIKeyAEOXMKJVUSKLDC-UHFFFAOYSA-N
XLogP3.12
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide with MolForge

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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
6-(3-aminopropyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443524
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 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
2-[(4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
CID 155559685
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
3-[cyclohexyl(methyl)amino]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-2-methyl-5-(1-methylpyrazol-4-yl)benzamide
CID 77935471
US10023592, Example 45
CID 118021441

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide (CID 118021649) is N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-fluoro-3-[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)ccc4F)c3c2)cn1.
What is the InChIKey of N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide?
The InChIKey is AEOXMKJVUSKLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-25-12-19(18-9-15(5-7-20(18)22)24-30(3,28)29)17-8-13(4-6-16(17)21(25)27)14-10-23-26(2)11-14/h4-12,24H,1-3H3.
What are the key properties of N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide?
N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide has a molecular weight of 426.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 118021649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).