N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C109H86F9N21O7S — CID 160696541

About N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide

N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 160696541) has the molecular formula C109H86F9N21O7S and a molecular weight of 2005.08 g/mol. Its IUPAC name is N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 160696541
• Molecular Formula: C109H86F9N21O7S
• Molecular Weight: 2005.08 g/mol
• Exact Mass: 2003.66
• IUPAC Name: N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(C)c(Cc3nc(-c4cccnc4)c4[nH]ccc4n3)c2)cc(C(F)(F)F)c1.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1
• InChI: InChI=1S/C28H22F3N5O.C27H20F3N5O2.C27H20F3N5O.C27H24N6O3S/c1-16-10-21(28(29,30)31)14-22(11-16)34-27(37)18-6-5-17(2)20(12-18)13-24-35-23-7-9-33-26(23)25(36-24)19-4-3-8-32-15-19;1-16-7-8-17(26(36)33-20-5-2-6-21(14-20)37-27(28,29)30)12-19(16)13-23-34-22-9-11-32-25(22)24(35-23)18-4-3-10-31-15-18;1-16-7-8-17(26(36)33-21-6-2-5-20(14-21)27(28,29)30)12-19(16)13-23-34-22-9-11-32-25(22)24(35-23)18-4-3-10-31-15-18;1-17-8-9-18(27(34)30-21-6-3-7-22(15-21)33-37(2,35)36)13-20(17)14-24-31-23-10-12-29-26(23)25(32-24)19-5-4-11-28-16-19/h3-12,14-15,33H,13H2,1-2H3,(H,34,37);2-12,14-15,32H,13H2,1H3,(H,33,36);2-12,14-15,32H,13H2,1H3,(H,33,36);3-13,15-16,29,33H,14H2,1-2H3,(H,30,34)
• InChIKey: RQBLWOJOWJRFJW-UHFFFAOYSA-N
• XLogP: 23.30
• TPSA: 389.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2005.08
LogP ≤ 5	23.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 160696541) is N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1cc(NC(=O)c2ccc(C)c(Cc3nc(-c4cccnc4)c4[nH]ccc4n3)c2)cc(C(F)(F)F)c1.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.

What is the InChIKey of N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is RQBLWOJOWJRFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O.C27H20F3N5O2.C27H20F3N5O.C27H24N6O3S/c1-16-10-21(28(29,30)31)14-22(11-16)34-27(37)18-6-5-17(2)20(12-18)13-24-35-23-7-9-33-26(23)25(36-24)19-4-3-8-32-15-19;1-16-7-8-17(26(36)33-20-5-2-6-21(14-20)37-27(28,29)30)12-19(16)13-23-34-22-9-11-32-25(22)24(35-23)18-4-3-10-31-15-18;1-16-7-8-17(26(36)33-21-6-2-5-20(14-21)27(28,29)30)12-19(16)13-23-34-22-9-11-32-25(22)24(35-23)18-4-3-10-31-15-18;1-17-8-9-18(27(34)30-21-6-3-7-22(15-21)33-37(2,35)36)13-20(17)14-24-31-23-10-12-29-26(23)25(32-24)19-5-4-11-28-16-19/h3-12,14-15,33H,13H2,1-2H3,(H,34,37);2-12,14-15,32H,13H2,1H3,(H,33,36);2-12,14-15,32H,13H2,1H3,(H,33,36);3-13,15-16,29,33H,14H2,1-2H3,(H,30,34).

What are the key properties of N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2005.08 g/mol, XLogP of 23.30, 23 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(methanesulfonamido)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethoxy)phenyl]benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 160696541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).