methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

C28H25F3N6O3S — CID 19406876

About methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (PubChem CID 19406876) has the molecular formula C28H25F3N6O3S and a molecular weight of 582.61 g/mol. Its IUPAC name is methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
• PubChem CID: 19406876
• Molecular Formula: C28H25F3N6O3S
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.17
• IUPAC Name: methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
• SMILES: CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccccc5C(=O)OC)c4C)cc3n2)s1
• InChI: InChI=1S/C28H25F3N6O3S/c1-5-18-10-11-22(41-18)20-12-23(28(29,30)31)37-24(32-20)13-21(35-37)26(38)33-25-15(2)34-36(16(25)3)14-17-8-6-7-9-19(17)27(39)40-4/h6-13H,5,14H2,1-4H3,(H,33,38)
• InChIKey: KAKPLEIOBRVTCQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 103.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate (CID 19406876) is methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccccc5C(=O)OC)c4C)cc3n2)s1.

What is the InChIKey of methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?

The InChIKey is KAKPLEIOBRVTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O3S/c1-5-18-10-11-22(41-18)20-12-23(28(29,30)31)37-24(32-20)13-21(35-37)26(38)33-25-15(2)34-36(16(25)3)14-17-8-6-7-9-19(17)27(39)40-4/h6-13H,5,14H2,1-4H3,(H,33,38).

What are the key properties of methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate?

methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate has a molecular weight of 582.61 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19406876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).