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

C25H19F8N5O3 — CID 176687848

About 6-[5-(1,1-difluoroethyl)pyrimidin-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-(1,1-difluoroethyl)pyrimidin-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 176687848) has the molecular formula C25H19F8N5O3 and a molecular weight of 589.44 g/mol. Its IUPAC name is 6-[5-(1,1-difluoroethyl)pyrimidin-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-(1,1-difluoroethyl)pyrimidin-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: 176687848
• Molecular Formula: C25H19F8N5O3
• Molecular Weight: 589.44 g/mol
• Exact Mass: 589.14
• IUPAC Name: 6-[5-(1,1-difluoroethyl)pyrimidin-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(C(C)(F)F)cn3)c(F)c(F)c2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C25H19F8N5O3/c1-11(41-16-9-36-37-22(39)18(16)25(31,32)33)5-14(26)10-38-4-3-12-6-15(19(27)20(28)17(12)23(38)40)21-34-7-13(8-35-21)24(2,29)30/h3-4,6-9,11,14H,5,10H2,1-2H3,(H,37,39)/t11-,14+/m0/s1
• InChIKey: UKRHYWIDXLANSD-SMDDNHRTSA-N
• XLogP: 5.15
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.44
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1,1-difluoroethyl)pyrimidin-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-(1,1-difluoroethyl)pyrimidin-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 176687848) is 6-[5-(1,1-difluoroethyl)pyrimidin-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-(1,1-difluoroethyl)pyrimidin-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-(1,1-difluoroethyl)pyrimidin-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(C(C)(F)F)cn3)c(F)c(F)c2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-[5-(1,1-difluoroethyl)pyrimidin-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 UKRHYWIDXLANSD-SMDDNHRTSA-N. The full InChI is InChI=1S/C25H19F8N5O3/c1-11(41-16-9-36-37-22(39)18(16)25(31,32)33)5-14(26)10-38-4-3-12-6-15(19(27)20(28)17(12)23(38)40)21-34-7-13(8-35-21)24(2,29)30/h3-4,6-9,11,14H,5,10H2,1-2H3,(H,37,39)/t11-,14+/m0/s1.

What are the key properties of 6-[5-(1,1-difluoroethyl)pyrimidin-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-(1,1-difluoroethyl)pyrimidin-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 589.44 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(1,1-difluoroethyl)pyrimidin-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 176687848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).