tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C26H29F3N4O4 — CID 90025835

About tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90025835) has the molecular formula C26H29F3N4O4 and a molecular weight of 518.54 g/mol. Its IUPAC name is tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 90025835
• Molecular Formula: C26H29F3N4O4
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.21
• IUPAC Name: tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: COc1ccc(-c2cc(C(F)(F)F)n3nc(C4=CCN(C(=O)OC(C)(C)C)C(C)C4)cc3n2)cc1OC
• InChI: InChI=1S/C26H29F3N4O4/c1-15-11-17(9-10-32(15)24(34)37-25(2,3)4)19-14-23-30-18(13-22(26(27,28)29)33(23)31-19)16-7-8-20(35-5)21(12-16)36-6/h7-9,12-15H,10-11H2,1-6H3
• InChIKey: ZLPMGQJZDFYSST-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 78.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90025835) is tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is COc1ccc(-c2cc(C(F)(F)F)n3nc(C4=CCN(C(=O)OC(C)(C)C)C(C)C4)cc3n2)cc1OC.

What is the InChIKey of tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is ZLPMGQJZDFYSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O4/c1-15-11-17(9-10-32(15)24(34)37-25(2,3)4)19-14-23-30-18(13-22(26(27,28)29)33(23)31-19)16-7-8-20(35-5)21(12-16)36-6/h7-9,12-15H,10-11H2,1-6H3.

What are the key properties of tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90025835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).