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

C25H21F7N6O3 — CID 169118367

IUPAC7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILES[2H]C([2H])([2H])OC[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F7N6O3/c1-41-12-15(36-19-11-35-37-22(39)20(19)25(30,31)32)3-2-5-38-6-4-13-7-17(18(26)8-16(13)23(38)40)21-33-9-14(10-34-21)24(27,28)29/h4,6-11,15H,2-3,5,12H2,1H3,(H2,36,37,39)/t15-/m1/s1/i1D3
InChIKeyVZVQQXJQMYHTPR-DDOHFVCQSA-N
MW589.49 g/mol
LogP4.63
Rot. Bonds10

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

7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169118367) has the molecular formula C25H21F7N6O3 and a molecular weight of 589.49 g/mol. Its IUPAC name is 7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169118367
Molecular FormulaC25H21F7N6O3
Molecular Weight589.49 g/mol
Exact Mass589.18
IUPAC Name7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILES[2H]C([2H])([2H])OC[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F7N6O3/c1-41-12-15(36-19-11-35-37-22(39)20(19)25(30,31)32)3-2-5-38-6-4-13-7-17(18(26)8-16(13)23(38)40)21-33-9-14(10-34-21)24(27,28)29/h4,6-11,15H,2-3,5,12H2,1H3,(H2,36,37,39)/t15-/m1/s1/i1D3
InChIKeyVZVQQXJQMYHTPR-DDOHFVCQSA-N
XLogP4.63
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169118367) is 7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is [2H]C([2H])([2H])OC[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is VZVQQXJQMYHTPR-DDOHFVCQSA-N. The full InChI is InChI=1S/C25H21F7N6O3/c1-41-12-15(36-19-11-35-37-22(39)20(19)25(30,31)32)3-2-5-38-6-4-13-7-17(18(26)8-16(13)23(38)40)21-33-9-14(10-34-21)24(27,28)29/h4,6-11,15H,2-3,5,12H2,1H3,(H2,36,37,39)/t15-/m1/s1/i1D3.
What are the key properties of 7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 589.49 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).