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

C21H19FN4O2S — CID 118027823

IUPACN-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
SMILESCn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(NS(C)=O)ccc4F)c3c2)cn1
InChIInChI=1S/C21H19FN4O2S/c1-25-12-19(18-9-15(24-29(3)28)5-7-20(18)22)17-8-13(4-6-16(17)21(25)27)14-10-23-26(2)11-14/h4-12,24H,1-3H3
InChIKeyYSDJRFMXMLMVCK-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.45
Rot. Bonds4

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

N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide (PubChem CID 118027823) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
PubChem CID118027823
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC NameN-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
SMILESCn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(NS(C)=O)ccc4F)c3c2)cn1
InChIInChI=1S/C21H19FN4O2S/c1-25-12-19(18-9-15(24-29(3)28)5-7-20(18)22)17-8-13(4-6-16(17)21(25)27)14-10-23-26(2)11-14/h4-12,24H,1-3H3
InChIKeyYSDJRFMXMLMVCK-UHFFFAOYSA-N
XLogP3.45
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide 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
6-(4-fluorophenyl)-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
CID 155555991
US10023592, Example 41
CID 118021649
US10023592, Example 43
CID 118022871
US10941160, Example 43
CID 118027824
N-(1,2-dimethyl-4-phenyl-1H-imidazol-5-yl)-2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 129192665
N-({1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methyl)-4-fluorobenzamide
CID 16187849
2-[(3-cyano-4-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-1-oxoisoquinoline-4-carboxamide
CID 155544196
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

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]methanesulfinamide?
The IUPAC name of N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide (CID 118027823) is N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
The canonical SMILES for N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide is Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(NS(C)=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]methanesulfinamide?
The InChIKey is YSDJRFMXMLMVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-25-12-19(18-9-15(24-29(3)28)5-7-20(18)22)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]methanesulfinamide?
N-[4-fluoro-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide has a molecular weight of 410.47 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]methanesulfinamide is sourced from PubChem (CID 118027823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).