N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide

C138H97ClF16N20O10S — CID 160773705

IUPACN-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2nc(Cc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc3cc[nH]c23)cc1.CS(=O)(=O)c1ccc(-c2nc(Cc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc3cc[nH]c23)cc1.O=C(Nc1cccc(Cc2nc(-c3ccc(Cl)cc3)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cccc(Cc2nc(-c3ccc(F)cc3)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cccc(Cc2nc(-c3ccc4c(c3)OCO4)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N4O3S.C28H19F3N4O3.C28H21F3N4O2.C27H18ClF3N4O.C27H18F4N4O/c1-39(37,38)22-10-8-18(9-11-22)25-26-23(12-13-32-26)34-24(35-25)15-17-4-2-7-21(14-17)33-27(36)19-5-3-6-20(16-19)28(29,30)31;29-28(30,31)19-5-2-4-18(13-19)27(36)33-20-6-1-3-16(11-20)12-24-34-21-9-10-32-26(21)25(35-24)17-7-8-22-23(14-17)38-15-37-22;1-37-22-10-8-18(9-11-22)25-26-23(12-13-32-26)34-24(35-25)15-17-4-2-7-21(14-17)33-27(36)19-5-3-6-20(16-19)28(29,30)31;2*28-20-9-7-17(8-10-20)24-25-22(11-12-32-25)34-23(35-24)14-16-3-1-6-21(13-16)33-26(36)18-4-2-5-19(15-18)27(29,30)31/h2-14,16,32H,15H2,1H3,(H,33,36);1-11,13-14,32H,12,15H2,(H,33,36);2-14,16,32H,15H2,1H3,(H,33,36);2*1-13,15,32H,14H2,(H,33,36)
InChIKeyRZQUWDFRGANOAS-UHFFFAOYSA-N
MW2566.91 g/mol
LogP32.37
Rot. Bonds27

About N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 160773705) has the molecular formula C138H97ClF16N20O10S and a molecular weight of 2566.91 g/mol. Its IUPAC name is N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID160773705
Molecular FormulaC138H97ClF16N20O10S
Molecular Weight2566.91 g/mol
Exact Mass2564.69
IUPAC NameN-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2nc(Cc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc3cc[nH]c23)cc1.CS(=O)(=O)c1ccc(-c2nc(Cc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc3cc[nH]c23)cc1.O=C(Nc1cccc(Cc2nc(-c3ccc(Cl)cc3)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cccc(Cc2nc(-c3ccc(F)cc3)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cccc(Cc2nc(-c3ccc4c(c3)OCO4)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N4O3S.C28H19F3N4O3.C28H21F3N4O2.C27H18ClF3N4O.C27H18F4N4O/c1-39(37,38)22-10-8-18(9-11-22)25-26-23(12-13-32-26)34-24(35-25)15-17-4-2-7-21(14-17)33-27(36)19-5-3-6-20(16-19)28(29,30)31;29-28(30,31)19-5-2-4-18(13-19)27(36)33-20-6-1-3-16(11-20)12-24-34-21-9-10-32-26(21)25(35-24)17-7-8-22-23(14-17)38-15-37-22;1-37-22-10-8-18(9-11-22)25-26-23(12-13-32-26)34-24(35-25)15-17-4-2-7-21(14-17)33-27(36)19-5-3-6-20(16-19)28(29,30)31;2*28-20-9-7-17(8-10-20)24-25-22(11-12-32-25)34-23(35-24)14-16-3-1-6-21(13-16)33-26(36)18-4-2-5-19(15-18)27(29,30)31/h2-14,16,32H,15H2,1H3,(H,33,36);1-11,13-14,32H,12,15H2,(H,33,36);2-14,16,32H,15H2,1H3,(H,33,36);2*1-13,15,32H,14H2,(H,33,36)
InChIKeyRZQUWDFRGANOAS-UHFFFAOYSA-N
XLogP32.37
TPSA415.18 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002566.91
LogP ≤ 532.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 159429440
N-[2-(3-acetylphenyl)-4-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(5-benzylpyrazin-2-yl)ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[(2-chlorophenyl)methyl]pyrazin-2-yl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-methyl-5-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]ethanone;1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(6-methoxy-3-pyridinyl)-5-methylpyrimidin-2-yl]ethanone;4-[2-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-5-methylpyrimidin-4-yl]benzoic acid;molecular hydrogen
CID 159777668
N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 161193603
3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 161255206
3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;N-[3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
CID 162075253
6-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]imidazo[1,2-b]pyridazine;2-(4-chlorophenyl)-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone;(3-chlorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone;1-[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]ethanone;[4-[3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-phenylmethanone;6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]imidazo[1,2-b]pyridazine;6-(4-phenylpiperazin-1-yl)imidazo[1,2-b]pyridazine
CID 162187441
N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone;2-(2-chlorophenyl)-1-(3-pyridin-2-ylpyrrolidin-1-yl)ethanone;2-(2,6-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-oxo-3-(3-pyridin-2-ylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide
CID 158186259
4-[[[3-(3-acetylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide;3-(3,4-dimethoxyphenyl)-N-[(4-methylsulfonylphenyl)methyl]imidazo[1,2-a]pyrazin-8-amine;4-[[[3-(3-fluoro-4-hydroxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide;4-[[[3-(3-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide;4-[8-[(4-methylsulfonylphenyl)methylamino]imidazo[1,2-a]pyrazin-3-yl]phenol;N-[3-[8-(2-pyridin-4-ylethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanesulfonamide
CID 158446616
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[4-(hydroxymethyl)cyclohexyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen
CID 160059660
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen
CID 161203150

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide (CID 160773705) is N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide is COc1ccc(-c2nc(Cc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc3cc[nH]c23)cc1.CS(=O)(=O)c1ccc(-c2nc(Cc3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)nc3cc[nH]c23)cc1.O=C(Nc1cccc(Cc2nc(-c3ccc(Cl)cc3)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cccc(Cc2nc(-c3ccc(F)cc3)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cccc(Cc2nc(-c3ccc4c(c3)OCO4)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RZQUWDFRGANOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O3S.C28H19F3N4O3.C28H21F3N4O2.C27H18ClF3N4O.C27H18F4N4O/c1-39(37,38)22-10-8-18(9-11-22)25-26-23(12-13-32-26)34-24(35-25)15-17-4-2-7-21(14-17)33-27(36)19-5-3-6-20(16-19)28(29,30)31;29-28(30,31)19-5-2-4-18(13-19)27(36)33-20-6-1-3-16(11-20)12-24-34-21-9-10-32-26(21)25(35-24)17-7-8-22-23(14-17)38-15-37-22;1-37-22-10-8-18(9-11-22)25-26-23(12-13-32-26)34-24(35-25)15-17-4-2-7-21(14-17)33-27(36)19-5-3-6-20(16-19)28(29,30)31;2*28-20-9-7-17(8-10-20)24-25-22(11-12-32-25)34-23(35-24)14-16-3-1-6-21(13-16)33-26(36)18-4-2-5-19(15-18)27(29,30)31/h2-14,16,32H,15H2,1H3,(H,33,36);1-11,13-14,32H,12,15H2,(H,33,36);2-14,16,32H,15H2,1H3,(H,33,36);2*1-13,15,32H,14H2,(H,33,36).
What are the key properties of N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 2566.91 g/mol, XLogP of 32.37, 27 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-chlorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 160773705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).