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

C25H23F6N7O3 — CID 170337030

IUPAC6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one
SMILES[2H]C([2H])([2H])OCC(CCCn1ccc2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H23F6N7O3/c1-41-11-13(35-18-10-34-37-23(39)19(18)25(29,30)31)3-2-5-38-6-4-12-7-15(17(26)8-14(12)24(38)40)22-33-9-16(20(27)28)21(32)36-22/h4,6-10,13,20H,2-3,5,11H2,1H3,(H2,32,33,36)(H2,35,37,39)/i1D3
InChIKeyNIPPYZNLWWFZJH-FIBGUPNXSA-N
MW586.51 g/mol
LogP4.13
Rot. Bonds11

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

6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one (PubChem CID 170337030) has the molecular formula C25H23F6N7O3 and a molecular weight of 586.51 g/mol. Its IUPAC name is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one
PubChem CID170337030
Molecular FormulaC25H23F6N7O3
Molecular Weight586.51 g/mol
Exact Mass586.20
IUPAC Name6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one
SMILES[2H]C([2H])([2H])OCC(CCCn1ccc2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H23F6N7O3/c1-41-11-13(35-18-10-34-37-23(39)19(18)25(29,30)31)3-2-5-38-6-4-12-7-15(17(26)8-14(12)24(38)40)22-33-9-16(20(27)28)21(32)36-22/h4,6-10,13,20H,2-3,5,11H2,1H3,(H2,32,33,36)(H2,35,37,39)/i1D3
InChIKeyNIPPYZNLWWFZJH-FIBGUPNXSA-N
XLogP4.13
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.51
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one?
The IUPAC name of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one (CID 170337030) is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one.
What is the SMILES notation for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one?
The canonical SMILES for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one is [2H]C([2H])([2H])OCC(CCCn1ccc2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one?
The InChIKey is NIPPYZNLWWFZJH-FIBGUPNXSA-N. The full InChI is InChI=1S/C25H23F6N7O3/c1-41-11-13(35-18-10-34-37-23(39)19(18)25(29,30)31)3-2-5-38-6-4-12-7-15(17(26)8-14(12)24(38)40)22-33-9-16(20(27)28)21(32)36-22/h4,6-10,13,20H,2-3,5,11H2,1H3,(H2,32,33,36)(H2,35,37,39)/i1D3.
What are the key properties of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one?
6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one has a molecular weight of 586.51 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]isoquinolin-1-one is sourced from PubChem (CID 170337030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).