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

C26H22F8N6O3 — CID 176649881

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

7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 176649881) has the molecular formula C26H22F8N6O3 and a molecular weight of 618.49 g/mol. Its IUPAC name is 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-2-yl]isoquinolin-1-one
• PubChem CID: 176649881
• Molecular Formula: C26H22F8N6O3
• Molecular Weight: 618.49 g/mol
• Exact Mass: 618.16
• IUPAC Name: 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-2-yl]isoquinolin-1-one
• SMILES: C[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(CC(O)C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C26H22F8N6O3/c1-12(38-19-10-37-39-23(42)21(19)26(32,33)34)4-15(27)11-40-3-2-14-6-17(18(28)7-16(14)24(40)43)22-35-8-13(9-36-22)5-20(41)25(29,30)31/h2-3,6-10,12,15,20,41H,4-5,11H2,1H3,(H2,38,39,42)/t12-,15+,20?/m0/s1
• InChIKey: ZEBHFQNGVUWCBB-CAIAHIEYSA-N
• XLogP: 4.39
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.49
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-2-yl]isoquinolin-1-one (CID 176649881) is 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-2-yl]isoquinolin-1-one.

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

The canonical SMILES for 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-2-yl]isoquinolin-1-one is C[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(CC(O)C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is ZEBHFQNGVUWCBB-CAIAHIEYSA-N. The full InChI is InChI=1S/C26H22F8N6O3/c1-12(38-19-10-37-39-23(42)21(19)26(32,33)34)4-15(27)11-40-3-2-14-6-17(18(28)7-16(14)24(40)43)22-35-8-13(9-36-22)5-20(41)25(29,30)31/h2-3,6-10,12,15,20,41H,4-5,11H2,1H3,(H2,38,39,42)/t12-,15+,20?/m0/s1.

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

7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 618.49 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 176649881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).