7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one

C24H20F4N8O2 — CID 169118748

About 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one

7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one (PubChem CID 169118748) has the molecular formula C24H20F4N8O2 and a molecular weight of 528.47 g/mol. Its IUPAC name is 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one
• PubChem CID: 169118748
• Molecular Formula: C24H20F4N8O2
• Molecular Weight: 528.47 g/mol
• Exact Mass: 528.16
• IUPAC Name: 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one
• SMILES: C[C@@H](CCCn1ccc2cc(-c3ncc4cn[nH]c4n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H20F4N8O2/c1-12(32-18-11-31-35-22(37)19(18)24(26,27)28)3-2-5-36-6-4-13-7-16(17(25)8-15(13)23(36)38)21-29-9-14-10-30-34-20(14)33-21/h4,6-12H,2-3,5H2,1H3,(H2,32,35,37)(H,29,30,33,34)/t12-/m0/s1
• InChIKey: VVHGLXYRJMZFAZ-LBPRGKRZSA-N
• XLogP: 3.86
• TPSA: 134.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.47
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one?

The IUPAC name of 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one (CID 169118748) is 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one.

What is the SMILES notation for 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one?

The canonical SMILES for 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one is C[C@@H](CCCn1ccc2cc(-c3ncc4cn[nH]c4n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one?

The InChIKey is VVHGLXYRJMZFAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H20F4N8O2/c1-12(32-18-11-31-35-22(37)19(18)24(26,27)28)3-2-5-36-6-4-13-7-16(17(25)8-15(13)23(36)38)21-29-9-14-10-30-34-20(14)33-21/h4,6-12H,2-3,5H2,1H3,(H2,32,35,37)(H,29,30,33,34)/t12-/m0/s1.

What are the key properties of 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one?

7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one has a molecular weight of 528.47 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one is sourced from PubChem (CID 169118748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).