3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide

C119H90F12N16O7S2 — CID 159461289

IUPAC3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cc3ccccc3o2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cc3ccccc3s2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2ccc3c(c2)OCO3)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cccs2)c2[nH]ccc2n1
InChIInChI=1S/C31H23F3N4O2.C31H23F3N4OS.C30H23F3N4O3.C27H21F3N4OS/c2*1-17-7-9-20(30(39)37-24-16-22(31(32,33)34)10-8-18(24)2)13-21(17)15-27-36-23-11-12-35-28(23)29(38-27)26-14-19-5-3-4-6-25(19)40-26;1-16-3-5-19(29(38)36-23-14-21(30(31,32)33)7-4-17(23)2)11-20(16)13-26-35-22-9-10-34-28(22)27(37-26)18-6-8-24-25(12-18)40-15-39-24;1-15-5-7-17(26(35)33-21-14-19(27(28,29)30)8-6-16(21)2)12-18(15)13-23-32-20-9-10-31-24(20)25(34-23)22-4-3-11-36-22/h2*3-14,16,35H,15H2,1-2H3,(H,37,39);3-12,14,34H,13,15H2,1-2H3,(H,36,38);3-12,14,31H,13H2,1-2H3,(H,33,35)
InChIKeyLUPWWQVIYPYBFW-UHFFFAOYSA-N
MW2148.24 g/mol
LogP30.17
Rot. Bonds20

About 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide

3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide (PubChem CID 159461289) has the molecular formula C119H90F12N16O7S2 and a molecular weight of 2148.24 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide
PubChem CID159461289
Molecular FormulaC119H90F12N16O7S2
Molecular Weight2148.24 g/mol
Exact Mass2146.64
IUPAC Name3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cc3ccccc3o2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cc3ccccc3s2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2ccc3c(c2)OCO3)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cccs2)c2[nH]ccc2n1
InChIInChI=1S/C31H23F3N4O2.C31H23F3N4OS.C30H23F3N4O3.C27H21F3N4OS/c2*1-17-7-9-20(30(39)37-24-16-22(31(32,33)34)10-8-18(24)2)13-21(17)15-27-36-23-11-12-35-28(23)29(38-27)26-14-19-5-3-4-6-25(19)40-26;1-16-3-5-19(29(38)36-23-14-21(30(31,32)33)7-4-17(23)2)11-20(16)13-26-35-22-9-10-34-28(22)27(37-26)18-6-8-24-25(12-18)40-15-39-24;1-15-5-7-17(26(35)33-21-14-19(27(28,29)30)8-6-16(21)2)12-18(15)13-23-32-20-9-10-31-24(20)25(34-23)22-4-3-11-36-22/h2*3-14,16,35H,15H2,1-2H3,(H,37,39);3-12,14,34H,13,15H2,1-2H3,(H,36,38);3-12,14,31H,13H2,1-2H3,(H,33,35)
InChIKeyLUPWWQVIYPYBFW-UHFFFAOYSA-N
XLogP30.17
TPSA314.28 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002148.24
LogP ≤ 530.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide with MolForge

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Related Compounds

CID 157057438
CID 157057438
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157243093
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;4-tert-butyl-5-methoxy-1H-indazole;4-tert-butyl-3-methyl-1,2-benzoxazole;4-tert-butyl-5-methyl-1H-indazole;8-tert-butylquinazoline;4-tert-butylquinoline
CID 157427896
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-5,6-dimethyl-1H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;7-tert-butyl-6-methyl-1H-indazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157437972
1-(6-amino-3-pyridinyl)ethanone;1-(1,3-benzodioxol-5-yl)ethanone;1-(5-bromothiophen-2-yl)ethanone;1-(1H-indol-5-yl)ethanone;1-[4-methoxy-3-(trifluoromethoxy)phenyl]ethanone;2-methyl-1-benzofuran;5-methyl-2-(trifluoromethyl)pyridine;1-naphthalen-2-ylethanone;1-phenylethanone;1-piperidin-4-ylethanone;1-quinazolin-7-ylethanone;1-quinolin-2-ylethanone
CID 157714071
2-(1,3-benzodioxol-4-yl)-N-[(1R)-1-cyclopropylethyl]-4-methylimidazo[1,5-a]pyrimidine-8-carboxamide;2-(1,3-benzodioxol-4-yl)-N-[(1S)-1-cyclopropylethyl]-4-methylimidazo[1,5-a]pyrimidine-8-carboxamide;2-(1,3-benzodioxol-5-yl)-N-[(1R)-1-cyclopropylethyl]-4-methylimidazo[1,5-a]pyrimidine-8-carboxamide;2-(3-cyano-2-fluorophenyl)-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-(5-isocyanofuran-2-yl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-2-(5-isocyanofuran-2-yl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(5-isocyanofuran-2-yl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-2-(4-isocyanothiophen-3-yl)-4-methylimidazo[1,5-a]pyrimidine-8-carboxamide
CID 158493729
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-1H-indazole;6-tert-butyl-1H-isoindole;5-tert-butyl-2-methyl-1,3-benzoxazole;3-tert-butyl-1-methylindazole;8-tert-butyl-1H-quinolin-2-one;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 158641726
4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;6-tert-butyl-1H-indazole;7-tert-butyl-1H-indazole;bis(3-tert-butyl-1-methylindazole);tris(5-tert-butyl-1,2,3,4-tetrahydroquinoline)
CID 158766104
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
3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 159452581
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-methoxypyridine-2-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-6-methoxypyridine-2-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-morpholin-4-ylpyridine-3-carboxamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-5-thiophen-2-ylpyridine-3-carboxamide
CID 159583366
N-[3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[3-[[4-(furan-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
CID 159780650

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide (CID 159461289) is 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cc3ccccc3o2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cc3ccccc3s2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2ccc3c(c2)OCO3)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cccs2)c2[nH]ccc2n1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The InChIKey is LUPWWQVIYPYBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O2.C31H23F3N4OS.C30H23F3N4O3.C27H21F3N4OS/c2*1-17-7-9-20(30(39)37-24-16-22(31(32,33)34)10-8-18(24)2)13-21(17)15-27-36-23-11-12-35-28(23)29(38-27)26-14-19-5-3-4-6-25(19)40-26;1-16-3-5-19(29(38)36-23-14-21(30(31,32)33)7-4-17(23)2)11-20(16)13-26-35-22-9-10-34-28(22)27(37-26)18-6-8-24-25(12-18)40-15-39-24;1-15-5-7-17(26(35)33-21-14-19(27(28,29)30)8-6-16(21)2)12-18(15)13-23-32-20-9-10-31-24(20)25(34-23)22-4-3-11-36-22/h2*3-14,16,35H,15H2,1-2H3,(H,37,39);3-12,14,34H,13,15H2,1-2H3,(H,36,38);3-12,14,31H,13H2,1-2H3,(H,33,35).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide?
3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 2148.24 g/mol, XLogP of 30.17, 20 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzofuran-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;3-[[4-(1-benzothiophen-2-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-thiophen-2-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 159461289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).