propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H27F3N4O4S — CID 5069031

IUPACpropan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C(=O)OC(C)C)CCC(C)C5)cc3n2)cc1
InChIInChI=1S/C28H27F3N4O4S/c1-14(2)39-27(37)24-18-10-5-15(3)11-21(18)40-26(24)33-25(36)20-13-23-32-19(16-6-8-17(38-4)9-7-16)12-22(28(29,30)31)35(23)34-20/h6-9,12-15H,5,10-11H2,1-4H3,(H,33,36)
InChIKeyCQRHXVRBXNUSNZ-UHFFFAOYSA-N
MW572.61 g/mol
LogP6.43
Rot. Bonds6

About propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5069031) has the molecular formula C28H27F3N4O4S and a molecular weight of 572.61 g/mol. Its IUPAC name is propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5069031
Molecular FormulaC28H27F3N4O4S
Molecular Weight572.61 g/mol
Exact Mass572.17
IUPAC Namepropan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C(=O)OC(C)C)CCC(C)C5)cc3n2)cc1
InChIInChI=1S/C28H27F3N4O4S/c1-14(2)39-27(37)24-18-10-5-15(3)11-21(18)40-26(24)33-25(36)20-13-23-32-19(16-6-8-17(38-4)9-7-16)12-22(28(29,30)31)35(23)34-20/h6-9,12-15H,5,10-11H2,1-4H3,(H,33,36)
InChIKeyCQRHXVRBXNUSNZ-UHFFFAOYSA-N
XLogP6.43
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5069031) is propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc5c(c4C(=O)OC(C)C)CCC(C)C5)cc3n2)cc1.
What is the InChIKey of propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CQRHXVRBXNUSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O4S/c1-14(2)39-27(37)24-18-10-5-15(3)11-21(18)40-26(24)33-25(36)20-13-23-32-19(16-6-8-17(38-4)9-7-16)12-22(28(29,30)31)35(23)34-20/h6-9,12-15H,5,10-11H2,1-4H3,(H,33,36).
What are the key properties of propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 572.61 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5069031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).