2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide

C39H40F3N7O3 — CID 171767815

About 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide

2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide (PubChem CID 171767815) has the molecular formula C39H40F3N7O3 and a molecular weight of 711.79 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide
• PubChem CID: 171767815
• Molecular Formula: C39H40F3N7O3
• Molecular Weight: 711.79 g/mol
• Exact Mass: 711.31
• IUPAC Name: 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide
• SMILES: COc1ccc(COc2c(F)cc(C(=O)NCC34CCC(c5cn6ccc(-c7cnc(N8CCNCC8)nc7)cc6n5)(CC3)CC4)c(F)c2F)cc1
• InChI: InChI=1S/C39H40F3N7O3/c1-51-28-4-2-25(3-5-28)23-52-35-30(40)19-29(33(41)34(35)42)36(50)46-24-38-7-10-39(11-8-38,12-9-38)31-22-49-15-6-26(18-32(49)47-31)27-20-44-37(45-21-27)48-16-13-43-14-17-48/h2-6,15,18-22,43H,7-14,16-17,23-24H2,1H3,(H,46,50)
• InChIKey: VUAOHBSCQRWJLP-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.79
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide?

The IUPAC name of 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide (CID 171767815) is 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide.

What is the SMILES notation for 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide?

The canonical SMILES for 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide is COc1ccc(COc2c(F)cc(C(=O)NCC34CCC(c5cn6ccc(-c7cnc(N8CCNCC8)nc7)cc6n5)(CC3)CC4)c(F)c2F)cc1.

What is the InChIKey of 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide?

The InChIKey is VUAOHBSCQRWJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N7O3/c1-51-28-4-2-25(3-5-28)23-52-35-30(40)19-29(33(41)34(35)42)36(50)46-24-38-7-10-39(11-8-38,12-9-38)31-22-49-15-6-26(18-32(49)47-31)27-20-44-37(45-21-27)48-16-13-43-14-17-48/h2-6,15,18-22,43H,7-14,16-17,23-24H2,1H3,(H,46,50).

What are the key properties of 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide?

2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide has a molecular weight of 711.79 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[[4-[7-(2-piperazin-1-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]-1-bicyclo[2.2.2]octanyl]methyl]benzamide is sourced from PubChem (CID 171767815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).