2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

C28H29F3N8O2 — CID 118396074

About 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 118396074) has the molecular formula C28H29F3N8O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 118396074
• Molecular Formula: C28H29F3N8O2
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.24
• IUPAC Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
• SMILES: COc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)cn1
• InChI: InChI=1S/C28H29F3N8O2/c1-18-14-37(10-11-39(18)25(40)16-38-17-35-23-4-3-8-32-26(23)38)24-6-5-22(28(29,30)31)20-7-9-36(15-21(20)24)19-12-33-27(41-2)34-13-19/h3-6,8,12-13,17-18H,7,9-11,14-16H2,1-2H3/t18-/m1/s1
• InChIKey: COCPPVGJIJLADS-GOSISDBHSA-N
• XLogP: 3.55
• TPSA: 92.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (CID 118396074) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is COc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)cn1.

What is the InChIKey of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

The InChIKey is COCPPVGJIJLADS-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29F3N8O2/c1-18-14-37(10-11-39(18)25(40)16-38-17-35-23-4-3-8-32-26(23)38)24-6-5-22(28(29,30)31)20-7-9-36(15-21(20)24)19-12-33-27(41-2)34-13-19/h3-6,8,12-13,17-18H,7,9-11,14-16H2,1-2H3/t18-/m1/s1.

What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 566.59 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118396074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).