3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

C25H22F6N6O2 — CID 169118602

IUPAC3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESCc1cc2cc(-c3ncc(C(F)(F)F)cn3)ccc2c(=O)n1CCC[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H22F6N6O2/c1-13(35-19-12-34-36-22(38)20(19)25(29,30)31)4-3-7-37-14(2)8-16-9-15(5-6-18(16)23(37)39)21-32-10-17(11-33-21)24(26,27)28/h5-6,8-13H,3-4,7H2,1-2H3,(H2,35,36,38)/t13-/m0/s1
InChIKeyMCDCIQLGXMISKR-ZDUSSCGKSA-N
MW552.48 g/mol
LogP5.17
Rot. Bonds7

About 3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169118602) has the molecular formula C25H22F6N6O2 and a molecular weight of 552.48 g/mol. Its IUPAC name is 3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169118602
Molecular FormulaC25H22F6N6O2
Molecular Weight552.48 g/mol
Exact Mass552.17
IUPAC Name3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESCc1cc2cc(-c3ncc(C(F)(F)F)cn3)ccc2c(=O)n1CCC[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H22F6N6O2/c1-13(35-19-12-34-36-22(38)20(19)25(29,30)31)4-3-7-37-14(2)8-16-9-15(5-6-18(16)23(37)39)21-32-10-17(11-33-21)24(26,27)28/h5-6,8-13H,3-4,7H2,1-2H3,(H2,35,36,38)/t13-/m0/s1
InChIKeyMCDCIQLGXMISKR-ZDUSSCGKSA-N
XLogP5.17
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169118602) is 3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is Cc1cc2cc(-c3ncc(C(F)(F)F)cn3)ccc2c(=O)n1CCC[C@H](C)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is MCDCIQLGXMISKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22F6N6O2/c1-13(35-19-12-34-36-22(38)20(19)25(29,30)31)4-3-7-37-14(2)8-16-9-15(5-6-18(16)23(37)39)21-32-10-17(11-33-21)24(26,27)28/h5-6,8-13H,3-4,7H2,1-2H3,(H2,35,36,38)/t13-/m0/s1.
What are the key properties of 3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 552.48 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).