diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C26H22BrF3N4O6S — CID 2860105

IUPACdiethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(OC)cc4)nc3c2Br)c(C(=O)OCC)c1C
InChIInChI=1S/C26H22BrF3N4O6S/c1-5-39-24(36)17-12(3)20(25(37)40-6-2)41-23(17)32-22(35)19-18(27)21-31-15(13-7-9-14(38-4)10-8-13)11-16(26(28,29)30)34(21)33-19/h7-11H,5-6H2,1-4H3,(H,32,35)
InChIKeyIBYBVLCVOCMVGJ-UHFFFAOYSA-N
MW655.45 g/mol
LogP6.16
Rot. Bonds8

About diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2860105) has the molecular formula C26H22BrF3N4O6S and a molecular weight of 655.45 g/mol. Its IUPAC name is diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2860105
Molecular FormulaC26H22BrF3N4O6S
Molecular Weight655.45 g/mol
Exact Mass654.04
IUPAC Namediethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(OC)cc4)nc3c2Br)c(C(=O)OCC)c1C
InChIInChI=1S/C26H22BrF3N4O6S/c1-5-39-24(36)17-12(3)20(25(37)40-6-2)41-23(17)32-22(35)19-18(27)21-31-15(13-7-9-14(38-4)10-8-13)11-16(26(28,29)30)34(21)33-19/h7-11H,5-6H2,1-4H3,(H,32,35)
InChIKeyIBYBVLCVOCMVGJ-UHFFFAOYSA-N
XLogP6.16
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.45
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

Ethyl 2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3123036
Diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 1110905
Propyl 2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1743076
1-Methylethyl 4,5,6,7-tetrahydro-2-[[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl]amino]-6-methylbenzo[b]thiophene-3-carboxylate
CID 5069031
Ethyl 2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5-dimethylthiophene-3-carboxylate
CID 4256870
Methyl 2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1741888
Isopropyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122968
Diethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3123064
Dimethyl 5-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1111206
Methyl 4-ethyl-2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-5-methylthiophene-3-carboxylate
CID 1221190
Ethyl 5-acetyl-2-({[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4-methyl-3-thiophenecarboxylate
CID 1743195
Methyl 2-[[5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1742682

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2860105) is diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(OC)cc4)nc3c2Br)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is IBYBVLCVOCMVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N4O6S/c1-5-39-24(36)17-12(3)20(25(37)40-6-2)41-23(17)32-22(35)19-18(27)21-31-15(13-7-9-14(38-4)10-8-13)11-16(26(28,29)30)34(21)33-19/h7-11H,5-6H2,1-4H3,(H,32,35).
What are the key properties of diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 655.45 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2860105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).