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

C118H94ClF13N16O7S — CID 161255206

About 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

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 (PubChem CID 161255206) has the molecular formula C118H94ClF13N16O7S and a molecular weight of 2162.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161255206
• Molecular Formula: C118H94ClF13N16O7S
• Molecular Weight: 2162.65 g/mol
• Exact Mass: 2160.67
• IUPAC Name: 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
• SMILES: COc1ccc(-c2nc(Cc3cc(C(=O)Nc4cc(C(F)(F)F)ccc4C)ccc3C)nc3cc[nH]c23)cc1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2ccc(Cl)cc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2ccc(F)cc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c2[nH]ccc2n1
• InChI: InChI=1S/C30H25F3N4O3S.C30H25F3N4O2.C29H22ClF3N4O.C29H22F4N4O/c1-17-4-6-20(29(38)36-25-16-22(30(31,32)33)9-5-18(25)2)14-21(17)15-26-35-24-12-13-34-28(24)27(37-26)19-7-10-23(11-8-19)41(3,39)40;1-17-4-6-20(29(38)36-25-16-22(30(31,32)33)9-5-18(25)2)14-21(17)15-26-35-24-12-13-34-28(24)27(37-26)19-7-10-23(39-3)11-8-19;2*1-16-3-5-19(28(38)36-24-15-21(29(31,32)33)8-4-17(24)2)13-20(16)14-25-35-23-11-12-34-27(23)26(37-25)18-6-9-22(30)10-7-18/h4-14,16,34H,15H2,1-3H3,(H,36,38);4-14,16,34H,15H2,1-3H3,(H,36,38);2*3-13,15,34H,14H2,1-2H3,(H,36,38)
• InChIKey: VBUYEGLLHQTPKV-UHFFFAOYSA-N
• XLogP: 28.62
• TPSA: 326.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2162.65
LogP ≤ 5	28.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(-c2nc(Cc3cc(C(=O)Nc4cc(C(F)(F)F)ccc4C)ccc3C)nc3cc[nH]c23)cc1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2ccc(Cl)cc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2ccc(F)cc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c2[nH]ccc2n1.

What is the InChIKey of 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?

The InChIKey is VBUYEGLLHQTPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O3S.C30H25F3N4O2.C29H22ClF3N4O.C29H22F4N4O/c1-17-4-6-20(29(38)36-25-16-22(30(31,32)33)9-5-18(25)2)14-21(17)15-26-35-24-12-13-34-28(24)27(37-26)19-7-10-23(11-8-19)41(3,39)40;1-17-4-6-20(29(38)36-25-16-22(30(31,32)33)9-5-18(25)2)14-21(17)15-26-35-24-12-13-34-28(24)27(37-26)19-7-10-23(39-3)11-8-19;2*1-16-3-5-19(28(38)36-24-15-21(29(31,32)33)8-4-17(24)2)13-20(16)14-25-35-23-11-12-34-27(23)26(37-25)18-6-9-22(30)10-7-18/h4-14,16,34H,15H2,1-3H3,(H,36,38);4-14,16,34H,15H2,1-3H3,(H,36,38);2*3-13,15,34H,14H2,1-2H3,(H,36,38).

What are the key properties of 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?

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 has a molecular weight of 2162.65 g/mol, XLogP of 28.62, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161255206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).