1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C21H18ClF3N6O3S — CID 59284585

IUPAC1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)c1ccccc1Nc1ncnc(Nc2cc3c(cc2Cl)CN(C(=O)C(F)(F)F)CC3)n1
InChIInChI=1S/C21H18ClF3N6O3S/c1-35(33,34)17-5-3-2-4-15(17)28-19-26-11-27-20(30-19)29-16-9-12-6-7-31(18(32)21(23,24)25)10-13(12)8-14(16)22/h2-5,8-9,11H,6-7,10H2,1H3,(H2,26,27,28,29,30)
InChIKeyQRUUSJPJBXGAGF-UHFFFAOYSA-N
MW526.93 g/mol
LogP3.86
Rot. Bonds5

About 1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 59284585) has the molecular formula C21H18ClF3N6O3S and a molecular weight of 526.93 g/mol. Its IUPAC name is 1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID59284585
Molecular FormulaC21H18ClF3N6O3S
Molecular Weight526.93 g/mol
Exact Mass526.08
IUPAC Name1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCS(=O)(=O)c1ccccc1Nc1ncnc(Nc2cc3c(cc2Cl)CN(C(=O)C(F)(F)F)CC3)n1
InChIInChI=1S/C21H18ClF3N6O3S/c1-35(33,34)17-5-3-2-4-15(17)28-19-26-11-27-20(30-19)29-16-9-12-6-7-31(18(32)21(23,24)25)10-13(12)8-14(16)22/h2-5,8-9,11H,6-7,10H2,1H3,(H2,26,27,28,29,30)
InChIKeyQRUUSJPJBXGAGF-UHFFFAOYSA-N
XLogP3.86
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.93
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 168888895
1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 168888880
1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
CID 168888819
methyl 5-[5-carbamoyl-2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]pyrimidin-4-yl]thiophene-3-carboxylate
CID 168889083
2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylthieno[3,2-c]pyridin-4-one
CID 168888537
2-[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
CID 168889884
3-[[2-[[7-chloro-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-(2-fluoroethyl)propanamide;1,1-difluorocyclopropane
CID 174189399
methyl 4-[3-methoxy-4-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 59284556
2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 168889623
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
1-[6-[[5-chloro-4-[(3,3-dimethyl-1H-2-benzofuran-5-yl)amino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 170568303
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 59284585) is 1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is CS(=O)(=O)c1ccccc1Nc1ncnc(Nc2cc3c(cc2Cl)CN(C(=O)C(F)(F)F)CC3)n1.
What is the InChIKey of 1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is QRUUSJPJBXGAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O3S/c1-35(33,34)17-5-3-2-4-15(17)28-19-26-11-27-20(30-19)29-16-9-12-6-7-31(18(32)21(23,24)25)10-13(12)8-14(16)22/h2-5,8-9,11H,6-7,10H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 526.93 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-[[4-(2-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 59284585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).