6-[5-(difluoromethyl)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

C24H17F8N5O3 — CID 176650060

IUPAC6-[5-(difluoromethyl)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
SMILESC[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(C(F)F)cn3)c(F)c(F)c2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H17F8N5O3/c1-10(40-15-8-35-36-22(38)17(15)24(30,31)32)4-13(25)9-37-3-2-11-5-14(18(26)19(27)16(11)23(37)39)21-33-6-12(7-34-21)20(28)29/h2-3,5-8,10,13,20H,4,9H2,1H3,(H,36,38)/t10-,13+/m0/s1
InChIKeyHUXDAWWSLTXURQ-GXFFZTMASA-N
MW575.42 g/mol
LogP4.97
Rot. Bonds8

About 6-[5-(difluoromethyl)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-(difluoromethyl)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 176650060) has the molecular formula C24H17F8N5O3 and a molecular weight of 575.42 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)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 Name6-[5-(difluoromethyl)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 CID176650060
Molecular FormulaC24H17F8N5O3
Molecular Weight575.42 g/mol
Exact Mass575.12
IUPAC Name6-[5-(difluoromethyl)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
SMILESC[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(C(F)F)cn3)c(F)c(F)c2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H17F8N5O3/c1-10(40-15-8-35-36-22(38)17(15)24(30,31)32)4-13(25)9-37-3-2-11-5-14(18(26)19(27)16(11)23(37)39)21-33-6-12(7-34-21)20(28)29/h2-3,5-8,10,13,20H,4,9H2,1H3,(H,36,38)/t10-,13+/m0/s1
InChIKeyHUXDAWWSLTXURQ-GXFFZTMASA-N
XLogP4.97
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.42
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[5-(difluoromethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)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-(difluoromethyl)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 176650060) is 6-[5-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)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(F)F)cn3)c(F)c(F)c2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[5-(difluoromethyl)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 HUXDAWWSLTXURQ-GXFFZTMASA-N. The full InChI is InChI=1S/C24H17F8N5O3/c1-10(40-15-8-35-36-22(38)17(15)24(30,31)32)4-13(25)9-37-3-2-11-5-14(18(26)19(27)16(11)23(37)39)21-33-6-12(7-34-21)20(28)29/h2-3,5-8,10,13,20H,4,9H2,1H3,(H,36,38)/t10-,13+/m0/s1.
What are the key properties of 6-[5-(difluoromethyl)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-(difluoromethyl)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 575.42 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)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 176650060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).