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

C22H19F5N6O2 — CID 176649742

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

7-fluoro-2-[(2S,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazol-5-yl)isoquinolin-1-one (PubChem CID 176649742) has the molecular formula C22H19F5N6O2 and a molecular weight of 494.42 g/mol. Its IUPAC name is 7-fluoro-2-[(2S,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazol-5-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 7-fluoro-2-[(2S,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazol-5-yl)isoquinolin-1-one
• PubChem CID: 176649742
• Molecular Formula: C22H19F5N6O2
• Molecular Weight: 494.42 g/mol
• Exact Mass: 494.15
• IUPAC Name: 7-fluoro-2-[(2S,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazol-5-yl)isoquinolin-1-one
• SMILES: C[C@H](C[C@H](F)Cn1ccc2cc(-c3ccn[nH]3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C22H19F5N6O2/c1-11(30-18-9-29-32-20(34)19(18)22(25,26)27)6-13(23)10-33-5-3-12-7-15(17-2-4-28-31-17)16(24)8-14(12)21(33)35/h2-5,7-9,11,13H,6,10H2,1H3,(H,28,31)(H2,30,32,34)/t11-,13+/m1/s1
• InChIKey: VNIPMPFFKYHYMJ-YPMHNXCESA-N
• XLogP: 3.86
• TPSA: 108.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.42
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-2-[(2S,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazol-5-yl)isoquinolin-1-one (CID 176649742) is 7-fluoro-2-[(2S,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazol-5-yl)isoquinolin-1-one.

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

The canonical SMILES for 7-fluoro-2-[(2S,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazol-5-yl)isoquinolin-1-one is C[C@H](C[C@H](F)Cn1ccc2cc(-c3ccn[nH]3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is VNIPMPFFKYHYMJ-YPMHNXCESA-N. The full InChI is InChI=1S/C22H19F5N6O2/c1-11(30-18-9-29-32-20(34)19(18)22(25,26)27)6-13(23)10-33-5-3-12-7-15(17-2-4-28-31-17)16(24)8-14(12)21(33)35/h2-5,7-9,11,13H,6,10H2,1H3,(H,28,31)(H2,30,32,34)/t11-,13+/m1/s1.

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

7-fluoro-2-[(2S,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazol-5-yl)isoquinolin-1-one has a molecular weight of 494.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-[(2S,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazol-5-yl)isoquinolin-1-one is sourced from PubChem (CID 176649742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).