1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone

C35H36F4N8O2 — CID 157203204

About 1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone

1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 157203204) has the molecular formula C35H36F4N8O2 and a molecular weight of 676.72 g/mol. Its IUPAC name is 1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone
• PubChem CID: 157203204
• Molecular Formula: C35H36F4N8O2
• Molecular Weight: 676.72 g/mol
• Exact Mass: 676.29
• IUPAC Name: 1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone
• SMILES: C[C@H]1CN(C(=O)Cc2cnc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3c(F)cnc4[nH]c(-c5cnn(C)c5)cc34)ccc21
• InChI: InChI=1S/C35H36F4N8O2/c1-21-17-47(32(48)11-22-10-28(35(37,38)39)31(40-14-22)20-46-8-6-44(2)7-9-46)19-23-12-25(4-5-26(21)23)49-33-27-13-30(24-15-42-45(3)18-24)43-34(27)41-16-29(33)36/h4-5,10,12-16,18,21H,6-9,11,17,19-20H2,1-3H3,(H,41,43)/t21-/m0/s1
• InChIKey: ARASEDAELKTZJE-NRFANRHFSA-N
• XLogP: 5.74
• TPSA: 95.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.72
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone?

The IUPAC name of 1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone (CID 157203204) is 1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone?

The canonical SMILES for 1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone is C[C@H]1CN(C(=O)Cc2cnc(CN3CCN(C)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3c(F)cnc4[nH]c(-c5cnn(C)c5)cc34)ccc21.

What is the InChIKey of 1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone?

The InChIKey is ARASEDAELKTZJE-NRFANRHFSA-N. The full InChI is InChI=1S/C35H36F4N8O2/c1-21-17-47(32(48)11-22-10-28(35(37,38)39)31(40-14-22)20-46-8-6-44(2)7-9-46)19-23-12-25(4-5-26(21)23)49-33-27-13-30(24-15-42-45(3)18-24)43-34(27)41-16-29(33)36/h4-5,10,12-16,18,21H,6-9,11,17,19-20H2,1-3H3,(H,41,43)/t21-/m0/s1.

What are the key properties of 1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone?

1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 676.72 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[6-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 157203204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).