6-(4-amino-5-fluoropyrimidin-2-yl)-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

C23H19F6N7O2 — CID 176649748

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

6-(4-amino-5-fluoropyrimidin-2-yl)-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 176649748) has the molecular formula C23H19F6N7O2 and a molecular weight of 539.44 g/mol. Its IUPAC name is 6-(4-amino-5-fluoropyrimidin-2-yl)-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(4-amino-5-fluoropyrimidin-2-yl)-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• PubChem CID: 176649748
• Molecular Formula: C23H19F6N7O2
• Molecular Weight: 539.44 g/mol
• Exact Mass: 539.15
• IUPAC Name: 6-(4-amino-5-fluoropyrimidin-2-yl)-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• SMILES: C[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(F)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C23H19F6N7O2/c1-10(33-17-8-32-35-21(37)18(17)23(27,28)29)4-12(24)9-36-3-2-11-5-14(15(25)6-13(11)22(36)38)20-31-7-16(26)19(30)34-20/h2-3,5-8,10,12H,4,9H2,1H3,(H2,30,31,34)(H2,33,35,37)/t10-,12+/m0/s1
• InChIKey: IDAINFVSZLJIBD-CMPLNLGQSA-N
• XLogP: 3.65
• TPSA: 131.58 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	539.44
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(4-amino-5-fluoropyrimidin-2-yl)-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 176649748) is 6-(4-amino-5-fluoropyrimidin-2-yl)-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

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

The canonical SMILES for 6-(4-amino-5-fluoropyrimidin-2-yl)-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is C[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(F)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is IDAINFVSZLJIBD-CMPLNLGQSA-N. The full InChI is InChI=1S/C23H19F6N7O2/c1-10(33-17-8-32-35-21(37)18(17)23(27,28)29)4-12(24)9-36-3-2-11-5-14(15(25)6-13(11)22(36)38)20-31-7-16(26)19(30)34-20/h2-3,5-8,10,12H,4,9H2,1H3,(H2,30,31,34)(H2,33,35,37)/t10-,12+/m0/s1.

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

6-(4-amino-5-fluoropyrimidin-2-yl)-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 539.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-amino-5-fluoropyrimidin-2-yl)-7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 176649748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).