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

C111H83F12N17O9S — CID 162075253

About 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

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 (PubChem CID 162075253) has the molecular formula C111H83F12N17O9S and a molecular weight of 2059.04 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162075253
• Molecular Formula: C111H83F12N17O9S
• Molecular Weight: 2059.04 g/mol
• Exact Mass: 2057.61
• IUPAC Name: 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
• SMILES: COc1ccc(-c2nc(Cc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3C)nc3cc[nH]c23)cc1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c2[nH]ccc2n1.O=C(Nc1cccc(Cc2nc(-c3ccccc3)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cccc(Cc2nc(-c3ccncc3)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H23F3N4O4S.C29H23F3N4O3.C27H19F3N4O.C26H18F3N5O/c1-17-6-7-19(28(37)34-21-4-3-5-22(16-21)40-29(30,31)32)14-20(17)15-25-35-24-12-13-33-27(24)26(36-25)18-8-10-23(11-9-18)41(2,38)39;1-17-6-7-19(28(37)34-21-4-3-5-23(16-21)39-29(30,31)32)14-20(17)15-25-35-24-12-13-33-27(24)26(36-25)18-8-10-22(38-2)11-9-18;28-27(29,30)20-10-5-9-19(16-20)26(35)32-21-11-4-6-17(14-21)15-23-33-22-12-13-31-25(22)24(34-23)18-7-2-1-3-8-18;27-26(28,29)19-5-2-4-18(15-19)25(35)32-20-6-1-3-16(13-20)14-22-33-21-9-12-31-24(21)23(34-22)17-7-10-30-11-8-17/h3-14,16,33H,15H2,1-2H3,(H,34,37);3-14,16,33H,15H2,1-2H3,(H,34,37);1-14,16,31H,15H2,(H,32,35);1-13,15,31H,14H2,(H,32,35)
• InChIKey: ZBPUINISUIRKEL-UHFFFAOYSA-N
• XLogP: 25.13
• TPSA: 357.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2059.04
LogP ≤ 5	25.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(-c2nc(Cc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3C)nc3cc[nH]c23)cc1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c2[nH]ccc2n1.O=C(Nc1cccc(Cc2nc(-c3ccccc3)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1.O=C(Nc1cccc(Cc2nc(-c3ccncc3)c3[nH]ccc3n2)c1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 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?

The InChIKey is ZBPUINISUIRKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O4S.C29H23F3N4O3.C27H19F3N4O.C26H18F3N5O/c1-17-6-7-19(28(37)34-21-4-3-5-22(16-21)40-29(30,31)32)14-20(17)15-25-35-24-12-13-33-27(24)26(36-25)18-8-10-23(11-9-18)41(2,38)39;1-17-6-7-19(28(37)34-21-4-3-5-23(16-21)39-29(30,31)32)14-20(17)15-25-35-24-12-13-33-27(24)26(36-25)18-8-10-22(38-2)11-9-18;28-27(29,30)20-10-5-9-19(16-20)26(35)32-21-11-4-6-17(14-21)15-23-33-22-12-13-31-25(22)24(34-23)18-7-2-1-3-8-18;27-26(28,29)19-5-2-4-18(15-19)25(35)32-20-6-1-3-16(13-20)14-22-33-21-9-12-31-24(21)23(34-22)17-7-10-30-11-8-17/h3-14,16,33H,15H2,1-2H3,(H,34,37);3-14,16,33H,15H2,1-2H3,(H,34,37);1-14,16,31H,15H2,(H,32,35);1-13,15,31H,14H2,(H,32,35).

What are the key properties of 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?

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 has a molecular weight of 2059.04 g/mol, XLogP of 25.13, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162075253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).