ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H27F3N4O4S — CID 3143709

IUPACethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2cccc(OC)c2)CC3C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C26H27F3N4O4S/c1-3-37-25(35)21-16-9-4-5-10-19(16)38-24(21)32-23(34)17-13-30-33-20(26(27,28)29)12-18(31-22(17)33)14-7-6-8-15(11-14)36-2/h6-8,11,13,18,20,31H,3-5,9-10,12H2,1-2H3,(H,32,34)
InChIKeyFQRBTTQBGJJJFX-UHFFFAOYSA-N
MW548.59 g/mol
LogP5.92
Rot. Bonds6

About ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3143709) has the molecular formula C26H27F3N4O4S and a molecular weight of 548.59 g/mol. Its IUPAC name is ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3143709
Molecular FormulaC26H27F3N4O4S
Molecular Weight548.59 g/mol
Exact Mass548.17
IUPAC Nameethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2cccc(OC)c2)CC3C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C26H27F3N4O4S/c1-3-37-25(35)21-16-9-4-5-10-19(16)38-24(21)32-23(34)17-13-30-33-20(26(27,28)29)12-18(31-22(17)33)14-7-6-8-15(11-14)36-2/h6-8,11,13,18,20,31H,3-5,9-10,12H2,1-2H3,(H,32,34)
InChIKeyFQRBTTQBGJJJFX-UHFFFAOYSA-N
XLogP5.92
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3143709) is ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2cccc(OC)c2)CC3C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FQRBTTQBGJJJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4S/c1-3-37-25(35)21-16-9-4-5-10-19(16)38-24(21)32-23(34)17-13-30-33-20(26(27,28)29)12-18(31-22(17)33)14-7-6-8-15(11-14)36-2/h6-8,11,13,18,20,31H,3-5,9-10,12H2,1-2H3,(H,32,34).
What are the key properties of ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 548.59 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3143709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).