ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate

C32H23F3N6O5S — CID 4677426

IUPACethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccc(NC(=O)c4cc5nc(-c6ccc(OC)cc6)cc(C(F)(F)F)n5n4)cc3)sc2c1
InChIInChI=1S/C32H23F3N6O5S/c1-3-46-30(44)19-8-13-22-25(14-19)47-31(38-22)39-28(42)18-4-9-20(10-5-18)36-29(43)24-16-27-37-23(17-6-11-21(45-2)12-7-17)15-26(32(33,34)35)41(27)40-24/h4-16H,3H2,1-2H3,(H,36,43)(H,38,39,42)
InChIKeySNRVCHDLGIJYCA-UHFFFAOYSA-N
MW660.63 g/mol
LogP6.71
Rot. Bonds8

About ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 4677426) has the molecular formula C32H23F3N6O5S and a molecular weight of 660.63 g/mol. Its IUPAC name is ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID4677426
Molecular FormulaC32H23F3N6O5S
Molecular Weight660.63 g/mol
Exact Mass660.14
IUPAC Nameethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccc(NC(=O)c4cc5nc(-c6ccc(OC)cc6)cc(C(F)(F)F)n5n4)cc3)sc2c1
InChIInChI=1S/C32H23F3N6O5S/c1-3-46-30(44)19-8-13-22-25(14-19)47-31(38-22)39-28(42)18-4-9-20(10-5-18)36-29(43)24-16-27-37-23(17-6-11-21(45-2)12-7-17)15-26(32(33,34)35)41(27)40-24/h4-16H,3H2,1-2H3,(H,36,43)(H,38,39,42)
InChIKeySNRVCHDLGIJYCA-UHFFFAOYSA-N
XLogP6.71
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 4677426) is ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3ccc(NC(=O)c4cc5nc(-c6ccc(OC)cc6)cc(C(F)(F)F)n5n4)cc3)sc2c1.
What is the InChIKey of ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is SNRVCHDLGIJYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N6O5S/c1-3-46-30(44)19-8-13-22-25(14-19)47-31(38-22)39-28(42)18-4-9-20(10-5-18)36-29(43)24-16-27-37-23(17-6-11-21(45-2)12-7-17)15-26(32(33,34)35)41(27)40-24/h4-16H,3H2,1-2H3,(H,36,43)(H,38,39,42).
What are the key properties of ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 660.63 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4677426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).