[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C28H23F6N5O2 — CID 25105928

About [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 25105928) has the molecular formula C28H23F6N5O2 and a molecular weight of 575.51 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 25105928
• Molecular Formula: C28H23F6N5O2
• Molecular Weight: 575.51 g/mol
• Exact Mass: 575.18
• IUPAC Name: [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: COc1ccc(-c2nc3c(C(=O)N4CC5CC4CN5Cc4cc(F)cc(F)c4F)cnn3c(C(F)(F)F)c2C)cc1
• InChI: InChI=1S/C28H23F6N5O2/c1-14-24(15-3-5-20(41-2)6-4-15)36-26-21(10-35-39(26)25(14)28(32,33)34)27(40)38-13-18-9-19(38)12-37(18)11-16-7-17(29)8-22(30)23(16)31/h3-8,10,18-19H,9,11-13H2,1-2H3
• InChIKey: ZVIJKGXSZNYSDG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 62.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 25105928) is [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is COc1ccc(-c2nc3c(C(=O)N4CC5CC4CN5Cc4cc(F)cc(F)c4F)cnn3c(C(F)(F)F)c2C)cc1.

What is the InChIKey of [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is ZVIJKGXSZNYSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N5O2/c1-14-24(15-3-5-20(41-2)6-4-15)36-26-21(10-35-39(26)25(14)28(32,33)34)27(40)38-13-18-9-19(38)12-37(18)11-16-7-17(29)8-22(30)23(16)31/h3-8,10,18-19H,9,11-13H2,1-2H3.

What are the key properties of [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?

[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 575.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 25105928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).