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

C28H27F5N6O2 — CID 176707105

IUPAC5-[(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
SMILESC[C@@H](Nc1ccc(F)cc1C(F)F)c1cc(F)cc2c(=O)n(C)c(N3CCN(c4cnn(C)c(=O)c4)CC3)c(F)c12
InChIInChI=1S/C28H27F5N6O2/c1-15(35-22-5-4-16(29)10-20(22)26(32)33)19-11-17(30)12-21-24(19)25(31)27(36(2)28(21)41)39-8-6-38(7-9-39)18-13-23(40)37(3)34-14-18/h4-5,10-15,26,35H,6-9H2,1-3H3/t15-/m1/s1
InChIKeyCCXYFUVSCHTTPO-OAHLLOKOSA-N
MW574.55 g/mol
LogP4.49
Rot. Bonds6

About 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

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 (PubChem CID 176707105) has the molecular formula C28H27F5N6O2 and a molecular weight of 574.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID176707105
Molecular FormulaC28H27F5N6O2
Molecular Weight574.55 g/mol
Exact Mass574.21
IUPAC Name5-[(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
SMILESC[C@@H](Nc1ccc(F)cc1C(F)F)c1cc(F)cc2c(=O)n(C)c(N3CCN(c4cnn(C)c(=O)c4)CC3)c(F)c12
InChIInChI=1S/C28H27F5N6O2/c1-15(35-22-5-4-16(29)10-20(22)26(32)33)19-11-17(30)12-21-24(19)25(31)27(36(2)28(21)41)39-8-6-38(7-9-39)18-13-23(40)37(3)34-14-18/h4-5,10-15,26,35H,6-9H2,1-3H3/t15-/m1/s1
InChIKeyCCXYFUVSCHTTPO-OAHLLOKOSA-N
XLogP4.49
TPSA75.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

8-[[4-fluoro-3-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25117638
2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-piperazin-1-ylphthalazin-1-one
CID 167227489
N-[2-methyl-3-[(6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]phenyl]-4-phenylbenzamide
CID 25209050
N-[[4-(2-amino-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]methyl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanamide
CID 156018076
N-[[4-(2-amino-2-oxoethyl)-7-fluoro-1-oxophthalazin-2-yl]methyl]-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanamide
CID 156022089
4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[4-[(2-methylphenyl)carbamoyl]phenyl]piperazine-1-carboxamide
CID 168273464
4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazine-1-carboxamide
CID 168277693
N-[3-[(5-chloro-6-oxo-4-piperazin-1-ylpyridazin-1-yl)methyl]-2-methylphenyl]-2-fluorobenzamide
CID 25209191
3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008898
1-[[4-Fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]cinnolin-4-one
CID 25205400
4-[[4-fluoro-3-[4-[2-(2-fluoroanilino)propanoyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56655432
1-[[3-(2,5-Diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one
CID 67336293

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Nc1ccc(F)cc1C(F)F)c1cc(F)cc2c(=O)n(C)c(N3CCN(c4cnn(C)c(=O)c4)CC3)c(F)c12.
What is the InChIKey of 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?
The InChIKey is CCXYFUVSCHTTPO-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H27F5N6O2/c1-15(35-22-5-4-16(29)10-20(22)26(32)33)19-11-17(30)12-21-24(19)25(31)27(36(2)28(21)41)39-8-6-38(7-9-39)18-13-23(40)37(3)34-14-18/h4-5,10-15,26,35H,6-9H2,1-3H3/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 574.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176707105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).