7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

C25H20F7N7O2 — CID 169119416

IUPAC7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N2CCCN2CCCn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
InChIInChI=1S/C25H20F7N7O2/c26-18-10-16-14(9-17(18)21-33-11-15(12-34-21)24(27,28)29)3-8-37(23(16)41)4-1-5-38-6-2-7-39(38)19-13-35-36-22(40)20(19)25(30,31)32/h3,8-13H,1-2,4-7H2,(H,36,40)
InChIKeyDADSXOXSSUZXOK-UHFFFAOYSA-N
MW583.47 g/mol
LogP4.24
Rot. Bonds6

About 7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169119416) has the molecular formula C25H20F7N7O2 and a molecular weight of 583.47 g/mol. Its IUPAC name is 7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169119416
Molecular FormulaC25H20F7N7O2
Molecular Weight583.47 g/mol
Exact Mass583.16
IUPAC Name7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N2CCCN2CCCn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
InChIInChI=1S/C25H20F7N7O2/c26-18-10-16-14(9-17(18)21-33-11-15(12-34-21)24(27,28)29)3-8-37(23(16)41)4-1-5-38-6-2-7-39(38)19-13-35-36-22(40)20(19)25(30,31)32/h3,8-13H,1-2,4-7H2,(H,36,40)
InChIKeyDADSXOXSSUZXOK-UHFFFAOYSA-N
XLogP4.24
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169119416) is 7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is O=c1[nH]ncc(N2CCCN2CCCn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F.
What is the InChIKey of 7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is DADSXOXSSUZXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7N7O2/c26-18-10-16-14(9-17(18)21-33-11-15(12-34-21)24(27,28)29)3-8-37(23(16)41)4-1-5-38-6-2-7-39(38)19-13-35-36-22(40)20(19)25(30,31)32/h3,8-13H,1-2,4-7H2,(H,36,40).
What are the key properties of 7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 583.47 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169119416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).