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

C25H19F7N6O2 — CID 169118167

IUPAC7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N2CCC2CCCn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
InChIInChI=1S/C25H19F7N6O2/c26-18-9-16-13(8-17(18)21-33-10-14(11-34-21)24(27,28)29)3-6-37(23(16)40)5-1-2-15-4-7-38(15)19-12-35-36-22(39)20(19)25(30,31)32/h3,6,8-12,15H,1-2,4-5,7H2,(H,36,39)
InChIKeyALGXMSOCDKCSPT-UHFFFAOYSA-N
MW568.45 g/mol
LogP4.78
Rot. Bonds6

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

7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169118167) has the molecular formula C25H19F7N6O2 and a molecular weight of 568.45 g/mol. Its IUPAC name is 7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169118167
Molecular FormulaC25H19F7N6O2
Molecular Weight568.45 g/mol
Exact Mass568.15
IUPAC Name7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N2CCC2CCCn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
InChIInChI=1S/C25H19F7N6O2/c26-18-9-16-13(8-17(18)21-33-10-14(11-34-21)24(27,28)29)3-6-37(23(16)40)5-1-2-15-4-7-38(15)19-12-35-36-22(39)20(19)25(30,31)32/h3,6,8-12,15H,1-2,4-5,7H2,(H,36,39)
InChIKeyALGXMSOCDKCSPT-UHFFFAOYSA-N
XLogP4.78
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-Fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132954
4-[(3-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132953
8-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25122977
4-[[3,4-difluoro-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 145955367
4-[[3-[4-(5-bromopyrimidin-2-yl)piperazine-1-carbonyl]-4,5-difluorophenyl]methyl]-2H-phthalazin-1-one
CID 145956224
4-[[3-[4-(4-bromopyrimidin-2-yl)piperazine-1-carbonyl]-4,5-difluorophenyl]methyl]-2H-phthalazin-1-one
CID 145962288
4-[[3,4-difluoro-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145977464
4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25002232
[5-methyl-2-(trifluoromethyl)phenyl]-[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 67116717
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
CID 90312744
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 90312745
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide
CID 90313324

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169118167) is 7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is O=c1[nH]ncc(N2CCC2CCCn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F.
What is the InChIKey of 7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is ALGXMSOCDKCSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F7N6O2/c26-18-9-16-13(8-17(18)21-33-10-14(11-34-21)24(27,28)29)3-6-37(23(16)40)5-1-2-15-4-7-38(15)19-12-35-36-22(39)20(19)25(30,31)32/h3,6,8-12,15H,1-2,4-5,7H2,(H,36,39).
What are the key properties of 7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 568.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).