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

C24H19F6N5O4 — CID 176688050

IUPAC7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one
SMILESCOc1cnc(-c2cc3ccn(C[C@H](F)C[C@H](C)Oc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3c(F)c2F)nc1
InChIInChI=1S/C24H19F6N5O4/c1-11(39-16-9-33-34-22(36)18(16)24(28,29)30)5-13(25)10-35-4-3-12-6-15(19(26)20(27)17(12)23(35)37)21-31-7-14(38-2)8-32-21/h3-4,6-9,11,13H,5,10H2,1-2H3,(H,34,36)/t11-,13+/m0/s1
InChIKeyRPUNMMFXRPQYLD-WCQYABFASA-N
MW555.44 g/mol
LogP4.04
Rot. Bonds8

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

7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one (PubChem CID 176688050) has the molecular formula C24H19F6N5O4 and a molecular weight of 555.44 g/mol. Its IUPAC name is 7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one
PubChem CID176688050
Molecular FormulaC24H19F6N5O4
Molecular Weight555.44 g/mol
Exact Mass555.13
IUPAC Name7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one
SMILESCOc1cnc(-c2cc3ccn(C[C@H](F)C[C@H](C)Oc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3c(F)c2F)nc1
InChIInChI=1S/C24H19F6N5O4/c1-11(39-16-9-33-34-22(36)18(16)24(28,29)30)5-13(25)10-35-4-3-12-6-15(19(26)20(27)17(12)23(35)37)21-31-7-14(38-2)8-32-21/h3-4,6-9,11,13H,5,10H2,1-2H3,(H,34,36)/t11-,13+/m0/s1
InChIKeyRPUNMMFXRPQYLD-WCQYABFASA-N
XLogP4.04
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one?
The IUPAC name of 7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one (CID 176688050) is 7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one.
What is the SMILES notation for 7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one?
The canonical SMILES for 7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one is COc1cnc(-c2cc3ccn(C[C@H](F)C[C@H](C)Oc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3c(F)c2F)nc1.
What is the InChIKey of 7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one?
The InChIKey is RPUNMMFXRPQYLD-WCQYABFASA-N. The full InChI is InChI=1S/C24H19F6N5O4/c1-11(39-16-9-33-34-22(36)18(16)24(28,29)30)5-13(25)10-35-4-3-12-6-15(19(26)20(27)17(12)23(35)37)21-31-7-14(38-2)8-32-21/h3-4,6-9,11,13H,5,10H2,1-2H3,(H,34,36)/t11-,13+/m0/s1.
What are the key properties of 7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one?
7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one has a molecular weight of 555.44 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-6-(5-methoxypyrimidin-2-yl)isoquinolin-1-one is sourced from PubChem (CID 176688050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).