ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H28F3N5O4 — CID 66877651

About ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 66877651) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 66877651
• Molecular Formula: C30H28F3N5O4
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.21
• IUPAC Name: ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(C)c(OC(=O)C(F)(F)F)c4)c(-c4ccncc4)nn13)C2
• InChI: InChI=1S/C30H28F3N5O4/c1-3-41-29(40)37-21-6-7-22(37)15-20(14-21)23-10-13-35-27-25(26(36-38(23)27)18-8-11-34-12-9-18)19-5-4-17(2)24(16-19)42-28(39)30(31,32)33/h4-5,8-13,16,20-22H,3,6-7,14-15H2,1-2H3
• InChIKey: SGUVWFRBVMXREW-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 98.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 66877651) is ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(c1ccnc3c(-c4ccc(C)c(OC(=O)C(F)(F)F)c4)c(-c4ccncc4)nn13)C2.

What is the InChIKey of ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is SGUVWFRBVMXREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-3-41-29(40)37-21-6-7-22(37)15-20(14-21)23-10-13-35-27-25(26(36-38(23)27)18-8-11-34-12-9-18)19-5-4-17(2)24(16-19)42-28(39)30(31,32)33/h4-5,8-13,16,20-22H,3,6-7,14-15H2,1-2H3.

What are the key properties of ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 579.58 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[4-methyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 66877651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).