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

C23H18ClF5N6O3 — CID 176649864

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

6-(5-chloropyrimidin-2-yl)-7-fluoro-2-[(2R,4R)-2-fluoro-5-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 176649864) has the molecular formula C23H18ClF5N6O3 and a molecular weight of 556.88 g/mol. Its IUPAC name is 6-(5-chloropyrimidin-2-yl)-7-fluoro-2-[(2R,4R)-2-fluoro-5-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(5-chloropyrimidin-2-yl)-7-fluoro-2-[(2R,4R)-2-fluoro-5-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• PubChem CID: 176649864
• Molecular Formula: C23H18ClF5N6O3
• Molecular Weight: 556.88 g/mol
• Exact Mass: 556.10
• IUPAC Name: 6-(5-chloropyrimidin-2-yl)-7-fluoro-2-[(2R,4R)-2-fluoro-5-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• SMILES: O=c1[nH]ncc(N[C@@H](CO)C[C@@H](F)Cn2ccc3cc(-c4ncc(Cl)cn4)c(F)cc3c2=O)c1C(F)(F)F
• InChI: InChI=1S/C23H18ClF5N6O3/c24-12-6-30-20(31-7-12)16-3-11-1-2-35(22(38)15(11)5-17(16)26)9-13(25)4-14(10-36)33-18-8-32-34-21(37)19(18)23(27,28)29/h1-3,5-8,13-14,36H,4,9-10H2,(H2,33,34,37)/t13-,14-/m1/s1
• InChIKey: GUPLUSMFQORFCN-ZIAGYGMSSA-N
• XLogP: 3.55
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.88
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(5-chloropyrimidin-2-yl)-7-fluoro-2-[(2R,4R)-2-fluoro-5-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 176649864) is 6-(5-chloropyrimidin-2-yl)-7-fluoro-2-[(2R,4R)-2-fluoro-5-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

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

The canonical SMILES for 6-(5-chloropyrimidin-2-yl)-7-fluoro-2-[(2R,4R)-2-fluoro-5-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is O=c1[nH]ncc(N[C@@H](CO)C[C@@H](F)Cn2ccc3cc(-c4ncc(Cl)cn4)c(F)cc3c2=O)c1C(F)(F)F.

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

The InChIKey is GUPLUSMFQORFCN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H18ClF5N6O3/c24-12-6-30-20(31-7-12)16-3-11-1-2-35(22(38)15(11)5-17(16)26)9-13(25)4-14(10-36)33-18-8-32-34-21(37)19(18)23(27,28)29/h1-3,5-8,13-14,36H,4,9-10H2,(H2,33,34,37)/t13-,14-/m1/s1.

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

6-(5-chloropyrimidin-2-yl)-7-fluoro-2-[(2R,4R)-2-fluoro-5-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 556.88 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloropyrimidin-2-yl)-7-fluoro-2-[(2R,4R)-2-fluoro-5-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 176649864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).