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

C35H36F4N8O — CID 158494950

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

1-[7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158494950) has the molecular formula C35H36F4N8O and a molecular weight of 660.72 g/mol. Its IUPAC name is 1-[7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 158494950
• Molecular Formula: C35H36F4N8O
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.29
• IUPAC Name: 1-[7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
• SMILES: CN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Nc5c(F)cnc6[nH]c(-c7cnn(C)c7)cc56)cc4C3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C35H36F4N8O/c1-44-9-11-46(12-10-44)20-24-4-3-22(13-29(24)35(37,38)39)14-32(48)47-8-7-23-5-6-27(15-25(23)21-47)42-33-28-16-31(26-17-41-45(2)19-26)43-34(28)40-18-30(33)36/h3-6,13,15-19H,7-12,14,20-21H2,1-2H3,(H2,40,42,43)
• InChIKey: HJDUSCBANJYVJM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 85.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 158494950) is 1-[7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 1-[7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CN1CCN(Cc2ccc(CC(=O)N3CCc4ccc(Nc5c(F)cnc6[nH]c(-c7cnn(C)c7)cc56)cc4C3)cc2C(F)(F)F)CC1.

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

The InChIKey is HJDUSCBANJYVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F4N8O/c1-44-9-11-46(12-10-44)20-24-4-3-22(13-29(24)35(37,38)39)14-32(48)47-8-7-23-5-6-27(15-25(23)21-47)42-33-28-16-31(26-17-41-45(2)19-26)43-34(28)40-18-30(33)36/h3-6,13,15-19H,7-12,14,20-21H2,1-2H3,(H2,40,42,43).

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

1-[7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 660.72 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[5-fluoro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158494950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).