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

C26H23F3N4O6S — CID 1046517

IUPACdiethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)cc4)nc23)c(C(=O)OCC)c1C
InChIInChI=1S/C26H23F3N4O6S/c1-5-38-24(35)19-13(3)20(25(36)39-6-2)40-23(19)32-22(34)16-12-30-33-18(26(27,28)29)11-17(31-21(16)33)14-7-9-15(37-4)10-8-14/h7-12H,5-6H2,1-4H3,(H,32,34)
InChIKeyGGCOVPNQKJJNSB-UHFFFAOYSA-N
MW576.55 g/mol
LogP5.40
Rot. Bonds8

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

diethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1046517) has the molecular formula C26H23F3N4O6S and a molecular weight of 576.55 g/mol. Its IUPAC name is diethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1046517
Molecular FormulaC26H23F3N4O6S
Molecular Weight576.55 g/mol
Exact Mass576.13
IUPAC Namediethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)cc4)nc23)c(C(=O)OCC)c1C
InChIInChI=1S/C26H23F3N4O6S/c1-5-38-24(35)19-13(3)20(25(36)39-6-2)40-23(19)32-22(34)16-12-30-33-18(26(27,28)29)11-17(31-21(16)33)14-7-9-15(37-4)10-8-14/h7-12H,5-6H2,1-4H3,(H,32,34)
InChIKeyGGCOVPNQKJJNSB-UHFFFAOYSA-N
XLogP5.40
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 1046517) is diethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(OC)cc4)nc23)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is GGCOVPNQKJJNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O6S/c1-5-38-24(35)19-13(3)20(25(36)39-6-2)40-23(19)32-22(34)16-12-30-33-18(26(27,28)29)11-17(31-21(16)33)14-7-9-15(37-4)10-8-14/h7-12H,5-6H2,1-4H3,(H,32,34).
What are the key properties of diethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 576.55 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1046517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).