3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide

C22H21ClN4O3S — CID 57493289

IUPAC3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide
SMILESCS(=O)(=O)N1CCc2c(cccc2Nc2ccc(Cl)c(C(=O)Nc3ccccc3)n2)C1
InChIInChI=1S/C22H21ClN4O3S/c1-31(29,30)27-13-12-17-15(14-27)6-5-9-19(17)25-20-11-10-18(23)21(26-20)22(28)24-16-7-3-2-4-8-16/h2-11H,12-14H2,1H3,(H,24,28)(H,25,26)
InChIKeyWCPKBPOQSVKUKU-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.05
Rot. Bonds5

About 3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide

3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide (PubChem CID 57493289) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide
PubChem CID57493289
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide
SMILESCS(=O)(=O)N1CCc2c(cccc2Nc2ccc(Cl)c(C(=O)Nc3ccccc3)n2)C1
InChIInChI=1S/C22H21ClN4O3S/c1-31(29,30)27-13-12-17-15(14-27)6-5-9-19(17)25-20-11-10-18(23)21(26-20)22(28)24-16-7-3-2-4-8-16/h2-11H,12-14H2,1H3,(H,24,28)(H,25,26)
InChIKeyWCPKBPOQSVKUKU-UHFFFAOYSA-N
XLogP4.05
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide with MolForge

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Related Compounds

N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 57493326
2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 57493265
2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide
CID 86878454
1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880487
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)prop-2-enamide
CID 86878478
2-(2-chloro-5-methylphenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)propanamide
CID 86878392
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86900791
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880478
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
CID 86878500
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 86878423
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 86878479
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
CID 86899650

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide?
The IUPAC name of 3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide (CID 57493289) is 3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide?
The canonical SMILES for 3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide is CS(=O)(=O)N1CCc2c(cccc2Nc2ccc(Cl)c(C(=O)Nc3ccccc3)n2)C1.
What is the InChIKey of 3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide?
The InChIKey is WCPKBPOQSVKUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-31(29,30)27-13-12-17-15(14-27)6-5-9-19(17)25-20-11-10-18(23)21(26-20)22(28)24-16-7-3-2-4-8-16/h2-11H,12-14H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide?
3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide has a molecular weight of 456.96 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide is sourced from PubChem (CID 57493289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).