4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide

C24H22ClN5O3S — CID 31520075

IUPAC4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide
SMILESCc1nn(C)c2ncc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc5C4)c3)cc12
InChIInChI=1S/C24H22ClN5O3S/c1-15-20-12-19(13-26-23(20)29(2)28-15)27-24(31)17-7-8-21(25)22(11-17)34(32,33)30-10-9-16-5-3-4-6-18(16)14-30/h3-8,11-13H,9-10,14H2,1-2H3,(H,27,31)
InChIKeyAVFPBOYKAXXEAS-UHFFFAOYSA-N
MW495.99 g/mol
LogP3.93
Rot. Bonds4

About 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide

4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide (PubChem CID 31520075) has the molecular formula C24H22ClN5O3S and a molecular weight of 495.99 g/mol. Its IUPAC name is 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide
PubChem CID31520075
Molecular FormulaC24H22ClN5O3S
Molecular Weight495.99 g/mol
Exact Mass495.11
IUPAC Name4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide
SMILESCc1nn(C)c2ncc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc5C4)c3)cc12
InChIInChI=1S/C24H22ClN5O3S/c1-15-20-12-19(13-26-23(20)29(2)28-15)27-24(31)17-7-8-21(25)22(11-17)34(32,33)30-10-9-16-5-3-4-6-18(16)14-30/h3-8,11-13H,9-10,14H2,1-2H3,(H,27,31)
InChIKeyAVFPBOYKAXXEAS-UHFFFAOYSA-N
XLogP3.93
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(dimethylsulfamoyl)benzamide
CID 55515651
4-chloro-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 30830270
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3,4-dimethylbenzamide
CID 51334456
1-(2,5-dichlorophenyl)sulfonyl-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)piperidine-4-carboxamide
CID 55515782
1-(2-chlorophenyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)pyrazole-4-carboxamide
CID 49158796
3-(diethylsulfamoyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-methylbenzamide
CID 134024967
2-chloro-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-5-methylsulfonylbenzamide
CID 31520358
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(methylsulfonylmethyl)benzamide
CID 31520473
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-(2-oxoimidazolidin-1-yl)benzamide
CID 51334693
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 23958771
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 86929808

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide?
The IUPAC name of 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide (CID 31520075) is 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide.
What is the SMILES notation for 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide?
The canonical SMILES for 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide is Cc1nn(C)c2ncc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc5C4)c3)cc12.
What is the InChIKey of 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide?
The InChIKey is AVFPBOYKAXXEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S/c1-15-20-12-19(13-26-23(20)29(2)28-15)27-24(31)17-7-8-21(25)22(11-17)34(32,33)30-10-9-16-5-3-4-6-18(16)14-30/h3-8,11-13H,9-10,14H2,1-2H3,(H,27,31).
What are the key properties of 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide?
4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide has a molecular weight of 495.99 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)benzamide is sourced from PubChem (CID 31520075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).