6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one

C23H16ClF6N5O3 — CID 176687593

About 6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one

6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one (PubChem CID 176687593) has the molecular formula C23H16ClF6N5O3 and a molecular weight of 559.85 g/mol. Its IUPAC name is 6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one
• PubChem CID: 176687593
• Molecular Formula: C23H16ClF6N5O3
• Molecular Weight: 559.85 g/mol
• Exact Mass: 559.08
• IUPAC Name: 6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one
• SMILES: C[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(Cl)cn3)c(F)c(F)c2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C23H16ClF6N5O3/c1-10(38-15-8-33-34-21(36)17(15)23(28,29)30)4-13(25)9-35-3-2-11-5-14(20-31-6-12(24)7-32-20)18(26)19(27)16(11)22(35)37/h2-3,5-8,10,13H,4,9H2,1H3,(H,34,36)/t10-,13+/m0/s1
• InChIKey: QHTXYVRVGIMCTI-GXFFZTMASA-N
• XLogP: 4.69
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.85
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one?

The IUPAC name of 6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one (CID 176687593) is 6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one.

What is the SMILES notation for 6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one?

The canonical SMILES for 6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one is C[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(Cl)cn3)c(F)c(F)c2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one?

The InChIKey is QHTXYVRVGIMCTI-GXFFZTMASA-N. The full InChI is InChI=1S/C23H16ClF6N5O3/c1-10(38-15-8-33-34-21(36)17(15)23(28,29)30)4-13(25)9-35-3-2-11-5-14(20-31-6-12(24)7-32-20)18(26)19(27)16(11)22(35)37/h2-3,5-8,10,13H,4,9H2,1H3,(H,34,36)/t10-,13+/m0/s1.

What are the key properties of 6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one?

6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one has a molecular weight of 559.85 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloropyrimidin-2-yl)-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one is sourced from PubChem (CID 176687593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).