1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C29H31F3N8O2 — CID 118396077

About 1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 118396077) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• PubChem CID: 118396077
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: 1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
• SMILES: CCOc1ncc(N2CCc3cc(C(F)(F)F)cc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)cn1
• InChI: InChI=1S/C29H31F3N8O2/c1-3-42-28-34-13-22(14-35-28)37-8-6-20-11-21(29(30,31)32)12-25(23(20)16-37)38-9-10-40(19(2)15-38)26(41)17-39-18-36-24-5-4-7-33-27(24)39/h4-5,7,11-14,18-19H,3,6,8-10,15-17H2,1-2H3/t19-/m1/s1
• InChIKey: PCVVOLQLEYSSKK-LJQANCHMSA-N
• XLogP: 3.94
• TPSA: 92.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The IUPAC name of 1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 118396077) is 1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

What is the SMILES notation for 1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The canonical SMILES for 1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is CCOc1ncc(N2CCc3cc(C(F)(F)F)cc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)cn1.

What is the InChIKey of 1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

The InChIKey is PCVVOLQLEYSSKK-LJQANCHMSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-3-42-28-34-13-22(14-35-28)37-8-6-20-11-21(29(30,31)32)12-25(23(20)16-37)38-9-10-40(19(2)15-38)26(41)17-39-18-36-24-5-4-7-33-27(24)39/h4-5,7,11-14,18-19H,3,6,8-10,15-17H2,1-2H3/t19-/m1/s1.

What are the key properties of 1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?

1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 580.62 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-(2-ethoxypyrimidin-5-yl)-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 118396077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).