(2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate

C200H236Cl4F9N24O33PS9 — CID 157323994

IUPAC(2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC.C.CC(=O)c1ccc(C)cc1O.CC(=O)c1ccc(C)cc1OS(=O)(=O)C(F)(F)F.CNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(O[C@H]4CCOC4)cc23)s1.COC(=O)c1cc(C)ccc1C(C)=O.C[C@@H](N)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1.Cc1ccc(S(=O)(=O)O[C@@H]2CCOC2)cc1.Cc1ccc2c(C)n[nH]c(=O)c2c1.Cc1ccc2c(C)nnc(Cl)c2c1.Cc1ccc2c(C)nnc(N[C@H](C)c3ccc(-c4ccccc4CN(C)C(=O)OC(C)(C)C)s3)c2c1.Cc1nnc(N[C@H](C)c2ccc(-c3ccccc3CN(C)C(=O)OC(C)(C)C)s2)c2cc(O)ccc12.Cc1nnc(N[C@H](C)c2ccc(-c3ccccc3CN(C)C(=O)OC(C)(C)C)s2)c2cc(O[C@H]3CCOC3)ccc12.O=P(Cl)(Cl)Cl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[H]/N=N/[H].[H][H]
InChIInChI=1S/C32H38N4O4S.C29H34N4O2S.C28H32N4O3S.C27H30N4O2S.C19H26N2O2S.C11H14O4S.C11H12O3.C10H9ClN2.C10H9F3O4S.C10H10N2O.C9H10O2.C2F6O5S2.2CH4.Cl3OP.H2N2.H2/c1-20-25-12-11-23(39-24-15-16-38-19-24)17-27(25)30(35-34-20)33-21(2)28-13-14-29(41-28)26-10-8-7-9-22(26)18-36(6)31(37)40-32(3,4)5;1-18-12-13-22-19(2)31-32-27(24(22)16-18)30-20(3)25-14-15-26(36-25)23-11-9-8-10-21(23)17-33(7)28(34)35-29(4,5)6;1-17-21-12-11-20(33)15-23(21)26(31-30-17)29-18(2)24-13-14-25(36-24)22-10-8-7-9-19(22)16-32(6)27(34)35-28(3,4)5;1-17-22-9-8-20(33-21-12-13-32-16-21)14-24(22)27(31-30-17)29-18(2)25-10-11-26(34-25)23-7-5-4-6-19(23)15-28-3;1-13(20)16-10-11-17(24-16)15-9-7-6-8-14(15)12-21(5)18(22)23-19(2,3)4;1-9-2-4-11(5-3-9)16(12,13)15-10-6-7-14-8-10;1-7-4-5-9(8(2)12)10(6-7)11(13)14-3;1-6-3-4-8-7(2)12-13-10(11)9(8)5-6;1-6-3-4-8(7(2)14)9(5-6)17-18(15,16)10(11,12)13;1-6-3-4-8-7(2)11-12-10(13)9(8)5-6;1-6-3-4-8(7(2)10)9(11)5-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;1-5(2,3)4;1-2;/h7-14,17,21,24H,15-16,18-19H2,1-6H3,(H,33,35);8-16,20H,17H2,1-7H3,(H,30,32);7-15,18,33H,16H2,1-6H3,(H,29,31);4-11,14,18,21,28H,12-13,15-16H2,1-3H3,(H,29,31);6-11,13H,12,20H2,1-5H3;2-5,10H,6-8H2,1H3;4-6H,1-3H3;3-5H,1-2H3;3-5H,1-2H3;3-5H,1-2H3,(H,12,13);3-5,11H,1-2H3;;2*1H4;;1-2H;1H/b;;;;;;;;;;;;;;;2-1+;/t21-,24+;20-;18-;18-,21+;13-;10-;;;;;;;;;;;/m111111.........../s1
InChIKeyBEMOKKBCDSJHNI-XBCQJXIBSA-N
MW4136.59 g/mol
LogP50.20
Rot. Bonds43

About (2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate

(2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 157323994) has the molecular formula C200H236Cl4F9N24O33PS9 and a molecular weight of 4136.59 g/mol. Its IUPAC name is (2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID157323994
Molecular FormulaC200H236Cl4F9N24O33PS9
Molecular Weight4136.59 g/mol
Exact Mass4131.34
IUPAC Name(2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC.C.CC(=O)c1ccc(C)cc1O.CC(=O)c1ccc(C)cc1OS(=O)(=O)C(F)(F)F.CNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(O[C@H]4CCOC4)cc23)s1.COC(=O)c1cc(C)ccc1C(C)=O.C[C@@H](N)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1.Cc1ccc(S(=O)(=O)O[C@@H]2CCOC2)cc1.Cc1ccc2c(C)n[nH]c(=O)c2c1.Cc1ccc2c(C)nnc(Cl)c2c1.Cc1ccc2c(C)nnc(N[C@H](C)c3ccc(-c4ccccc4CN(C)C(=O)OC(C)(C)C)s3)c2c1.Cc1nnc(N[C@H](C)c2ccc(-c3ccccc3CN(C)C(=O)OC(C)(C)C)s2)c2cc(O)ccc12.Cc1nnc(N[C@H](C)c2ccc(-c3ccccc3CN(C)C(=O)OC(C)(C)C)s2)c2cc(O[C@H]3CCOC3)ccc12.O=P(Cl)(Cl)Cl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[H]/N=N/[H].[H][H]
InChIInChI=1S/C32H38N4O4S.C29H34N4O2S.C28H32N4O3S.C27H30N4O2S.C19H26N2O2S.C11H14O4S.C11H12O3.C10H9ClN2.C10H9F3O4S.C10H10N2O.C9H10O2.C2F6O5S2.2CH4.Cl3OP.H2N2.H2/c1-20-25-12-11-23(39-24-15-16-38-19-24)17-27(25)30(35-34-20)33-21(2)28-13-14-29(41-28)26-10-8-7-9-22(26)18-36(6)31(37)40-32(3,4)5;1-18-12-13-22-19(2)31-32-27(24(22)16-18)30-20(3)25-14-15-26(36-25)23-11-9-8-10-21(23)17-33(7)28(34)35-29(4,5)6;1-17-21-12-11-20(33)15-23(21)26(31-30-17)29-18(2)24-13-14-25(36-24)22-10-8-7-9-19(22)16-32(6)27(34)35-28(3,4)5;1-17-22-9-8-20(33-21-12-13-32-16-21)14-24(22)27(31-30-17)29-18(2)25-10-11-26(34-25)23-7-5-4-6-19(23)15-28-3;1-13(20)16-10-11-17(24-16)15-9-7-6-8-14(15)12-21(5)18(22)23-19(2,3)4;1-9-2-4-11(5-3-9)16(12,13)15-10-6-7-14-8-10;1-7-4-5-9(8(2)12)10(6-7)11(13)14-3;1-6-3-4-8-7(2)12-13-10(11)9(8)5-6;1-6-3-4-8(7(2)14)9(5-6)17-18(15,16)10(11,12)13;1-6-3-4-8-7(2)11-12-10(13)9(8)5-6;1-6-3-4-8(7(2)10)9(11)5-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;1-5(2,3)4;1-2;/h7-14,17,21,24H,15-16,18-19H2,1-6H3,(H,33,35);8-16,20H,17H2,1-7H3,(H,30,32);7-15,18,33H,16H2,1-6H3,(H,29,31);4-11,14,18,21,28H,12-13,15-16H2,1-3H3,(H,29,31);6-11,13H,12,20H2,1-5H3;2-5,10H,6-8H2,1H3;4-6H,1-3H3;3-5H,1-2H3;3-5H,1-2H3;3-5H,1-2H3,(H,12,13);3-5,11H,1-2H3;;2*1H4;;1-2H;1H/b;;;;;;;;;;;;;;;2-1+;/t21-,24+;20-;18-;18-,21+;13-;10-;;;;;;;;;;;/m111111.........../s1
InChIKeyBEMOKKBCDSJHNI-XBCQJXIBSA-N
XLogP50.20
TPSA772.12 Ų
H-Bond Donors11
H-Bond Acceptors57
Rotatable Bonds43
Heavy Atoms280
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004136.59
LogP ≤ 550.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1057

Analyze (2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate with MolForge

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Related Compounds

tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-(1-chloro-4-methylpyrido[3,4-d]pyridazin-7-yl)morpholine;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 162045574
tert-butyl N-[[2-[5-(1-aminoethyl)thiophen-2-yl]phenyl]methyl]-N-methylcarbamate
CID 155686446
2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164872863
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-[(3R)-oxolan-3-yl]oxybenzamide
CID 53237999
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-2-(oxolan-3-yloxy)benzamide
CID 75986029
7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol
CID 160568838
2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile
CID 156527581
2-amino-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-2-phenylacetamide;hydrochloride
CID 119340201
benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate
CID 175455964
4-methyl-2-(oxolan-3-yloxy)benzenecarboximidamide
CID 63558047
tert-butyl N-methyl-N-[[2-(oxolan-3-ylamino)phenyl]methyl]carbamate
CID 103892825
7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol
CID 159747371

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of (2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 157323994) is (2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for (2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for (2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate is C.C.CC(=O)c1ccc(C)cc1O.CC(=O)c1ccc(C)cc1OS(=O)(=O)C(F)(F)F.CNCc1ccccc1-c1ccc([C@@H](C)Nc2nnc(C)c3ccc(O[C@H]4CCOC4)cc23)s1.COC(=O)c1cc(C)ccc1C(C)=O.C[C@@H](N)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1.Cc1ccc(S(=O)(=O)O[C@@H]2CCOC2)cc1.Cc1ccc2c(C)n[nH]c(=O)c2c1.Cc1ccc2c(C)nnc(Cl)c2c1.Cc1ccc2c(C)nnc(N[C@H](C)c3ccc(-c4ccccc4CN(C)C(=O)OC(C)(C)C)s3)c2c1.Cc1nnc(N[C@H](C)c2ccc(-c3ccccc3CN(C)C(=O)OC(C)(C)C)s2)c2cc(O)ccc12.Cc1nnc(N[C@H](C)c2ccc(-c3ccccc3CN(C)C(=O)OC(C)(C)C)s2)c2cc(O[C@H]3CCOC3)ccc12.O=P(Cl)(Cl)Cl.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[H]/N=N/[H].[H][H].
What is the InChIKey of (2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is BEMOKKBCDSJHNI-XBCQJXIBSA-N. The full InChI is InChI=1S/C32H38N4O4S.C29H34N4O2S.C28H32N4O3S.C27H30N4O2S.C19H26N2O2S.C11H14O4S.C11H12O3.C10H9ClN2.C10H9F3O4S.C10H10N2O.C9H10O2.C2F6O5S2.2CH4.Cl3OP.H2N2.H2/c1-20-25-12-11-23(39-24-15-16-38-19-24)17-27(25)30(35-34-20)33-21(2)28-13-14-29(41-28)26-10-8-7-9-22(26)18-36(6)31(37)40-32(3,4)5;1-18-12-13-22-19(2)31-32-27(24(22)16-18)30-20(3)25-14-15-26(36-25)23-11-9-8-10-21(23)17-33(7)28(34)35-29(4,5)6;1-17-21-12-11-20(33)15-23(21)26(31-30-17)29-18(2)24-13-14-25(36-24)22-10-8-7-9-19(22)16-32(6)27(34)35-28(3,4)5;1-17-22-9-8-20(33-21-12-13-32-16-21)14-24(22)27(31-30-17)29-18(2)25-10-11-26(34-25)23-7-5-4-6-19(23)15-28-3;1-13(20)16-10-11-17(24-16)15-9-7-6-8-14(15)12-21(5)18(22)23-19(2,3)4;1-9-2-4-11(5-3-9)16(12,13)15-10-6-7-14-8-10;1-7-4-5-9(8(2)12)10(6-7)11(13)14-3;1-6-3-4-8-7(2)12-13-10(11)9(8)5-6;1-6-3-4-8(7(2)14)9(5-6)17-18(15,16)10(11,12)13;1-6-3-4-8-7(2)11-12-10(13)9(8)5-6;1-6-3-4-8(7(2)10)9(11)5-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;1-5(2,3)4;1-2;/h7-14,17,21,24H,15-16,18-19H2,1-6H3,(H,33,35);8-16,20H,17H2,1-7H3,(H,30,32);7-15,18,33H,16H2,1-6H3,(H,29,31);4-11,14,18,21,28H,12-13,15-16H2,1-3H3,(H,29,31);6-11,13H,12,20H2,1-5H3;2-5,10H,6-8H2,1H3;4-6H,1-3H3;3-5H,1-2H3;3-5H,1-2H3;3-5H,1-2H3,(H,12,13);3-5,11H,1-2H3;;2*1H4;;1-2H;1H/b;;;;;;;;;;;;;;;2-1+;/t21-,24+;20-;18-;18-,21+;13-;10-;;;;;;;;;;;/m111111.........../s1.
What are the key properties of (2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate?
(2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 4136.59 g/mol, XLogP of 50.20, 43 rotatable bonds, 11 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-5-methylphenyl) trifluoromethanesulfonate;tert-butyl N-[[2-[5-[(1R)-1-aminoethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(4,7-dimethylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-[5-[(1R)-1-[(7-hydroxy-4-methylphthalazin-1-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;4-chloro-1,6-dimethylphthalazine;diazene;4,7-dimethyl-2H-phthalazin-1-one;1-(2-hydroxy-4-methylphenyl)ethanone;methane;methyl 2-acetyl-5-methylbenzoate;4-methyl-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;molecular hydrogen;[(3R)-oxolan-3-yl] 4-methylbenzenesulfonate;phosphoryl trichloride;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 157323994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).