ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate

C30H24F3N5O6S — CID 20760220

IUPACethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2CNC(=O)C(F)(F)F)c2c(=O)n(-c3ccc(-c4ccccc4S(C)(=O)=O)cc3)cnc12
InChIInChI=1S/C30H24F3N5O6S/c1-3-44-28(40)25-24-26(38(36-25)22-10-6-4-8-19(22)16-34-29(41)30(31,32)33)27(39)37(17-35-24)20-14-12-18(13-15-20)21-9-5-7-11-23(21)45(2,42)43/h4-15,17H,3,16H2,1-2H3,(H,34,41)
InChIKeyDFVMZKNEIVHZSB-UHFFFAOYSA-N
MW639.61 g/mol
LogP4.00
Rot. Bonds8

About ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate

ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate (PubChem CID 20760220) has the molecular formula C30H24F3N5O6S and a molecular weight of 639.61 g/mol. Its IUPAC name is ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate
PubChem CID20760220
Molecular FormulaC30H24F3N5O6S
Molecular Weight639.61 g/mol
Exact Mass639.14
IUPAC Nameethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2CNC(=O)C(F)(F)F)c2c(=O)n(-c3ccc(-c4ccccc4S(C)(=O)=O)cc3)cnc12
InChIInChI=1S/C30H24F3N5O6S/c1-3-44-28(40)25-24-26(38(36-25)22-10-6-4-8-19(22)16-34-29(41)30(31,32)33)27(39)37(17-35-24)20-14-12-18(13-15-20)21-9-5-7-11-23(21)45(2,42)43/h4-15,17H,3,16H2,1-2H3,(H,34,41)
InChIKeyDFVMZKNEIVHZSB-UHFFFAOYSA-N
XLogP4.00
TPSA142.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2,2,2-trifluoro-N-[[2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]phenyl]methyl]acetamide
CID 20760180
2-[4-[1-(4-methoxyphenyl)-3-(methylperoxymethyl)-7-oxopyrazolo[4,5-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 22086916
2-[6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
CID 23646183
2,2,2-trifluoro-N-[[2-[4-(4-oxoquinolin-1-yl)phenyl]phenyl]methyl]acetamide
CID 87276567
ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride
CID 162669202
ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855777
ethyl 7-bromo-5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855797
CID 174100334
CID 174100334
ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxylate;1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 159776110
ethyl 1-(2-chlorophenyl)-6-oxo-4-[2-(trifluoromethyl)phenyl]sulfonyloxypyridazine-3-carboxylate
CID 16874318
diethyl 5-(tert-butylamino)-1-phenylpyrazole-3,4-dicarboxylate
CID 135063688
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate (CID 20760220) is ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2CNC(=O)C(F)(F)F)c2c(=O)n(-c3ccc(-c4ccccc4S(C)(=O)=O)cc3)cnc12.
What is the InChIKey of ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate?
The InChIKey is DFVMZKNEIVHZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O6S/c1-3-44-28(40)25-24-26(38(36-25)22-10-6-4-8-19(22)16-34-29(41)30(31,32)33)27(39)37(17-35-24)20-14-12-18(13-15-20)21-9-5-7-11-23(21)45(2,42)43/h4-15,17H,3,16H2,1-2H3,(H,34,41).
What are the key properties of ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate?
ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate has a molecular weight of 639.61 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(2-methylsulfonylphenyl)phenyl]-7-oxo-1-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 20760220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).