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

C24H21ClF4N6O2 — CID 170337004

IUPAC6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESCC(CCCn1ccc2cc(-c3ccc(Cl)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H21ClF4N6O2/c1-12(32-19-11-31-34-22(36)20(19)24(27,28)29)3-2-7-35-8-6-13-9-15(17(26)10-14(13)23(35)37)18-5-4-16(25)21(30)33-18/h4-6,8-12H,2-3,7H2,1H3,(H2,30,33)(H2,32,34,36)
InChIKeyXCULNCALWXVTKK-UHFFFAOYSA-N
MW536.92 g/mol
LogP4.82
Rot. Bonds7

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

6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 170337004) has the molecular formula C24H21ClF4N6O2 and a molecular weight of 536.92 g/mol. Its IUPAC name is 6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
PubChem CID170337004
Molecular FormulaC24H21ClF4N6O2
Molecular Weight536.92 g/mol
Exact Mass536.14
IUPAC Name6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
SMILESCC(CCCn1ccc2cc(-c3ccc(Cl)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H21ClF4N6O2/c1-12(32-19-11-31-34-22(36)20(19)24(27,28)29)3-2-7-35-8-6-13-9-15(17(26)10-14(13)23(35)37)18-5-4-16(25)21(30)33-18/h4-6,8-12H,2-3,7H2,1H3,(H2,30,33)(H2,32,34,36)
InChIKeyXCULNCALWXVTKK-UHFFFAOYSA-N
XLogP4.82
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.92
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The IUPAC name of 6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 170337004) is 6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.
What is the SMILES notation for 6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The canonical SMILES for 6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is CC(CCCn1ccc2cc(-c3ccc(Cl)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
The InChIKey is XCULNCALWXVTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N6O2/c1-12(32-19-11-31-34-22(36)20(19)24(27,28)29)3-2-7-35-8-6-13-9-15(17(26)10-14(13)23(35)37)18-5-4-16(25)21(30)33-18/h4-6,8-12H,2-3,7H2,1H3,(H2,30,33)(H2,32,34,36).
What are the key properties of 6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?
6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 536.92 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-5-chloro-2-pyridinyl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 170337004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).