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

C24H21F5N6O2 — CID 169118211

IUPAC6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESC[C@@H](CCCn1ccc2cc(-c3cc(F)c(N)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H21F5N6O2/c1-12(33-20-11-32-34-22(36)21(20)24(27,28)29)3-2-5-35-6-4-13-7-15(16(25)8-14(13)23(35)37)19-9-17(26)18(30)10-31-19/h4,6-12H,2-3,5,30H2,1H3,(H2,33,34,36)/t12-/m0/s1
InChIKeyIKCPTFPCIXZFKG-LBPRGKRZSA-N
MW520.46 g/mol
LogP4.31
Rot. Bonds7

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

6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 169118211) has the molecular formula C24H21F5N6O2 and a molecular weight of 520.46 g/mol. Its IUPAC name is 6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
PubChem CID169118211
Molecular FormulaC24H21F5N6O2
Molecular Weight520.46 g/mol
Exact Mass520.16
IUPAC Name6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESC[C@@H](CCCn1ccc2cc(-c3cc(F)c(N)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H21F5N6O2/c1-12(33-20-11-32-34-22(36)21(20)24(27,28)29)3-2-5-35-6-4-13-7-15(16(25)8-14(13)23(35)37)19-9-17(26)18(30)10-31-19/h4,6-12H,2-3,5,30H2,1H3,(H2,33,34,36)/t12-/m0/s1
InChIKeyIKCPTFPCIXZFKG-LBPRGKRZSA-N
XLogP4.31
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-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 6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The IUPAC name of 6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 169118211) is 6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.
What is the SMILES notation for 6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The canonical SMILES for 6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is C[C@@H](CCCn1ccc2cc(-c3cc(F)c(N)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The InChIKey is IKCPTFPCIXZFKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H21F5N6O2/c1-12(33-20-11-32-34-22(36)21(20)24(27,28)29)3-2-5-35-6-4-13-7-15(16(25)8-14(13)23(35)37)19-9-17(26)18(30)10-31-19/h4,6-12H,2-3,5,30H2,1H3,(H2,33,34,36)/t12-/m0/s1.
What are the key properties of 6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 520.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-4-fluoro-2-pyridinyl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 169118211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).