ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one

C32H40F4N6O2 — CID 176707876

IUPACethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCC.CN1CCN(c2cnn(C)c(=O)c2)CC1.Cc1cc([C@@H](C)Nc2ccc(F)cc2C(F)(F)F)c2ccn(C)c(=O)c2c1
InChIInChI=1S/C20H18F4N2O.C10H16N4O.C2H6/c1-11-8-15(14-6-7-26(3)19(27)16(14)9-11)12(2)25-18-5-4-13(21)10-17(18)20(22,23)24;1-12-3-5-14(6-4-12)9-7-10(15)13(2)11-8-9;1-2/h4-10,12,25H,1-3H3;7-8H,3-6H2,1-2H3;1-2H3/t12-;;/m1../s1
InChIKeyHMTFULBHCCYNRQ-CURYUGHLSA-N
MW616.70 g/mol
LogP5.74
Rot. Bonds4

About ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one

ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one (PubChem CID 176707876) has the molecular formula C32H40F4N6O2 and a molecular weight of 616.70 g/mol. Its IUPAC name is ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Nameethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
PubChem CID176707876
Molecular FormulaC32H40F4N6O2
Molecular Weight616.70 g/mol
Exact Mass616.31
IUPAC Nameethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCC.CN1CCN(c2cnn(C)c(=O)c2)CC1.Cc1cc([C@@H](C)Nc2ccc(F)cc2C(F)(F)F)c2ccn(C)c(=O)c2c1
InChIInChI=1S/C20H18F4N2O.C10H16N4O.C2H6/c1-11-8-15(14-6-7-26(3)19(27)16(14)9-11)12(2)25-18-5-4-13(21)10-17(18)20(22,23)24;1-12-3-5-14(6-4-12)9-7-10(15)13(2)11-8-9;1-2/h4-10,12,25H,1-3H3;7-8H,3-6H2,1-2H3;1-2H3/t12-;;/m1../s1
InChIKeyHMTFULBHCCYNRQ-CURYUGHLSA-N
XLogP5.74
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.70
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one with MolForge

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Related Compounds

5-[(1R)-1-[2-(difluoromethyl)-4-fluoroanilino]ethyl]-4,7-difluoro-2-methyl-3-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]isoquinolin-1-one
CID 176707105
2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide
CID 176707106
3-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-N,2,5-trimethyl-N-[(Z)-1-[1-(1-methylpyrazol-4-yl)azetidin-3-yl]prop-1-enyl]benzamide
CID 176707264
2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile
CID 176707747
1,3-dimethyl-6-(4-methylpiperazin-1-yl)pyrazin-2-one;7-fluoro-5-[2-fluoro-1-(4-fluoro-2-methylsulfinylanilino)ethyl]-2-methylisoquinolin-1-one
CID 176707583
2,7-dimethyl-3-(1-methylsulfanylpiperidin-4-yl)oxy-5-[(1R)-1-[[6-methyl-2-(trifluoromethyl)-3-pyridinyl]amino]ethyl]isoquinolin-1-one
CID 176707731
8-[(1R)-1-(2-bromo-4-fluoroanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753248
(2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid
CID 95046791
N-[1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide
CID 91841614
7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide
CID 176707700
5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one
CID 176708103
8-[1-[(2-aminosulfanyl-6-chloro-3-pyridinyl)amino]ethyl]-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethylquinazolin-4-one
CID 176692507

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one (CID 176707876) is ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one is CC.CN1CCN(c2cnn(C)c(=O)c2)CC1.Cc1cc([C@@H](C)Nc2ccc(F)cc2C(F)(F)F)c2ccn(C)c(=O)c2c1.
What is the InChIKey of ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is HMTFULBHCCYNRQ-CURYUGHLSA-N. The full InChI is InChI=1S/C20H18F4N2O.C10H16N4O.C2H6/c1-11-8-15(14-6-7-26(3)19(27)16(14)9-11)12(2)25-18-5-4-13(21)10-17(18)20(22,23)24;1-12-3-5-14(6-4-12)9-7-10(15)13(2)11-8-9;1-2/h4-10,12,25H,1-3H3;7-8H,3-6H2,1-2H3;1-2H3/t12-;;/m1../s1.
What are the key properties of ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 616.70 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(1R)-1-[4-fluoro-2-(trifluoromethyl)anilino]ethyl]-2,7-dimethylisoquinolin-1-one;2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 176707876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).