7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

C23H20F7N7O2 — CID 169119004

IUPAC7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESC[C@@H](CCCn1ccc2cc(-c3nc(C(F)(F)F)n(C)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H20F7N7O2/c1-11(32-16-10-31-34-19(38)17(16)22(25,26)27)4-3-6-37-7-5-12-8-14(15(24)9-13(12)20(37)39)18-33-21(23(28,29)30)36(2)35-18/h5,7-11H,3-4,6H2,1-2H3,(H2,32,34,38)/t11-/m0/s1
InChIKeyWDIUUFABSAFAGU-NSHDSACASA-N
MW559.45 g/mol
LogP4.34
Rot. Bonds7

About 7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 169119004) has the molecular formula C23H20F7N7O2 and a molecular weight of 559.45 g/mol. Its IUPAC name is 7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
PubChem CID169119004
Molecular FormulaC23H20F7N7O2
Molecular Weight559.45 g/mol
Exact Mass559.16
IUPAC Name7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESC[C@@H](CCCn1ccc2cc(-c3nc(C(F)(F)F)n(C)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C23H20F7N7O2/c1-11(32-16-10-31-34-19(38)17(16)22(25,26)27)4-3-6-37-7-5-12-8-14(15(24)9-13(12)20(37)39)18-33-21(23(28,29)30)36(2)35-18/h5,7-11H,3-4,6H2,1-2H3,(H2,32,34,38)/t11-/m0/s1
InChIKeyWDIUUFABSAFAGU-NSHDSACASA-N
XLogP4.34
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 169119004) is 7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is C[C@@H](CCCn1ccc2cc(-c3nc(C(F)(F)F)n(C)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The InChIKey is WDIUUFABSAFAGU-NSHDSACASA-N. The full InChI is InChI=1S/C23H20F7N7O2/c1-11(32-16-10-31-34-19(38)17(16)22(25,26)27)4-3-6-37-7-5-12-8-14(15(24)9-13(12)20(37)39)18-33-21(23(28,29)30)36(2)35-18/h5,7-11H,3-4,6H2,1-2H3,(H2,32,34,38)/t11-/m0/s1.
What are the key properties of 7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 559.45 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 169119004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).