A1A4M

(2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]phthalazin-1(2H)-one

Created: 2024-09-04
Last modified:  2024-10-09

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count1
Bond Count59
Aromatic Bond Count12
2D diagram of A1A4M
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Chemical Component Summary

Name(2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]phthalazin-1(2H)-one
Systematic Name (OpenEye OEToolkits)6-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-7-fluoranyl-2-(2-methylphenyl)-4-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]phthalazin-1-one
FormulaC23 H21 F4 N5 O3
Molecular Weight491.438
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs14.52FC(F)(F)C(C)C1=NN(c2ccccc2C)C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O
SMILESCACTVS3.385CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)[CH](C)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3C(C)C(F)(F)F)c4ccccc4C)CO
Canonical SMILESCACTVS3.385 CCN1C(=O)N(N=C1CO)c2cc3C(=NN(C(=O)c3cc2F)c4ccccc4C)[C@@H](C)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.7 CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(N=C3[C@@H](C)C(F)(F)F)c4ccccc4C)CO
InChIInChI1.06 InChI=1S/C23H21F4N5O3/c1-4-30-19(11-33)28-32(22(30)35)18-10-14-15(9-16(18)24)21(34)31(17-8-6-5-7-12(17)2)29-20(14)13(3)23(25,26)27/h5-10,13,33H,4,11H2,1-3H3/t13-/m1/s1
InChIKeyInChI1.06 ATPQLRLIRAXHDW-CYBMUJFWSA-N

Related Resource References

Resource NameReference
PubChem 155218257