4-bromo-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one

C26H23BrF5N5O4 — CID 176649826

About 4-bromo-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one

4-bromo-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 176649826) has the molecular formula C26H23BrF5N5O4 and a molecular weight of 644.40 g/mol. Its IUPAC name is 4-bromo-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 4-bromo-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one
• PubChem CID: 176649826
• Molecular Formula: C26H23BrF5N5O4
• Molecular Weight: 644.40 g/mol
• Exact Mass: 643.09
• IUPAC Name: 4-bromo-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one
• SMILES: C[C@@H](C[C@H](F)Cn1cc(Br)c2cc(-c3ncc(C(C)(C)O)cn3)c(F)cc2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C26H23BrF5N5O4/c1-12(41-20-9-35-36-23(38)21(20)26(30,31)32)4-14(28)10-37-11-18(27)15-5-17(19(29)6-16(15)24(37)39)22-33-7-13(8-34-22)25(2,3)40/h5-9,11-12,14,40H,4,10H2,1-3H3,(H,36,38)/t12-,14-/m0/s1
• InChIKey: NFHHBUCATZIIRW-JSGCOSHPSA-N
• XLogP: 4.89
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.40
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-bromo-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one (CID 176649826) is 4-bromo-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one.

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

The canonical SMILES for 4-bromo-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one is C[C@@H](C[C@H](F)Cn1cc(Br)c2cc(-c3ncc(C(C)(C)O)cn3)c(F)cc2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is NFHHBUCATZIIRW-JSGCOSHPSA-N. The full InChI is InChI=1S/C26H23BrF5N5O4/c1-12(41-20-9-35-36-23(38)21(20)26(30,31)32)4-14(28)10-37-11-18(27)15-5-17(19(29)6-16(15)24(37)39)22-33-7-13(8-34-22)25(2,3)40/h5-9,11-12,14,40H,4,10H2,1-3H3,(H,36,38)/t12-,14-/m0/s1.

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

4-bromo-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 644.40 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 176649826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).