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

C24H18F8N6O3 — CID 176649838

IUPAC6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one
SMILESC[C@@H](C[C@@H](F)Cn1cc(F)c2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H18F8N6O3/c1-9(41-17-6-35-37-22(39)18(17)24(30,31)32)2-10(25)7-38-8-16(27)11-3-13(15(26)4-12(11)23(38)40)21-34-5-14(19(28)29)20(33)36-21/h3-6,8-10,19H,2,7H2,1H3,(H,37,39)(H2,33,34,36)/t9-,10+/m0/s1
InChIKeyPFVUYCXFRWFEEB-VHSXEESVSA-N
MW590.43 g/mol
LogP4.55
Rot. Bonds8

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

6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one (PubChem CID 176649838) has the molecular formula C24H18F8N6O3 and a molecular weight of 590.43 g/mol. Its IUPAC name is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one
PubChem CID176649838
Molecular FormulaC24H18F8N6O3
Molecular Weight590.43 g/mol
Exact Mass590.13
IUPAC Name6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one
SMILESC[C@@H](C[C@@H](F)Cn1cc(F)c2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H18F8N6O3/c1-9(41-17-6-35-37-22(39)18(17)24(30,31)32)2-10(25)7-38-8-16(27)11-3-13(15(26)4-12(11)23(38)40)21-34-5-14(19(28)29)20(33)36-21/h3-6,8-10,19H,2,7H2,1H3,(H,37,39)(H2,33,34,36)/t9-,10+/m0/s1
InChIKeyPFVUYCXFRWFEEB-VHSXEESVSA-N
XLogP4.55
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-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-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one (CID 176649838) is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-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-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-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-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-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)Cn1cc(F)c2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one?
The InChIKey is PFVUYCXFRWFEEB-VHSXEESVSA-N. The full InChI is InChI=1S/C24H18F8N6O3/c1-9(41-17-6-35-37-22(39)18(17)24(30,31)32)2-10(25)7-38-8-16(27)11-3-13(15(26)4-12(11)23(38)40)21-34-5-14(19(28)29)20(33)36-21/h3-6,8-10,19H,2,7H2,1H3,(H,37,39)(H2,33,34,36)/t9-,10+/m0/s1.
What are the key properties of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one?
6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-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 590.43 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-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 176649838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).