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

C21H18F2N4O2S — CID 118027824

IUPACN-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
SMILESCn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(NS(C)=O)c(F)cc4F)c3c2)cn1
InChIInChI=1S/C21H18F2N4O2S/c1-26-11-17(16-7-20(25-30(3)29)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
InChIKeyHVQBDGQUFQKJSS-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.59
Rot. Bonds4

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

N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide (PubChem CID 118027824) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
PubChem CID118027824
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC NameN-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide
SMILESCn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(NS(C)=O)c(F)cc4F)c3c2)cn1
InChIInChI=1S/C21H18F2N4O2S/c1-26-11-17(16-7-20(25-30(3)29)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
InChIKeyHVQBDGQUFQKJSS-UHFFFAOYSA-N
XLogP3.59
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluoro-2-methoxy-5-methylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 134311143
4-[4-fluoro-2-methoxy-5-(methylsulfonylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021619
4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline
CID 118319370
1-[4-ethoxy-3-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]ethanesulfinic acid
CID 146546210
4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118021678
N-[2-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide
CID 118022049
4-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022109
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide
CID 134310849
2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
CID 39826399
4-[2-methoxy-5-[2-(oxan-2-yloxy)ethylsulfonyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022057
N-[4-chloro-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methanesulfinamide;hydrate
CID 162317440
6-(1-cyclohexylpyrazol-4-yl)-4-(2-methoxy-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one
CID 146706817

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]methanesulfinamide?
The IUPAC name of N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide (CID 118027824) is N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide?
The canonical SMILES for N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide is Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cc(NS(C)=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]methanesulfinamide?
The InChIKey is HVQBDGQUFQKJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-26-11-17(16-7-20(25-30(3)29)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]methanesulfinamide?
N-[2,4-difluoro-5-[2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-4-yl]phenyl]methanesulfinamide has a molecular weight of 428.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]methanesulfinamide is sourced from PubChem (CID 118027824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).