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
C110H80F12N16O10S — CID 159452581
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[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
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2cc3ccccc3o2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccccc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccco2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2cccs2)c2[nH]ccc2n1
InChIInChI=1S/C30H21F3N4O3.C28H21F3N4O2.C26H19F3N4O3.C26H19F3N4O2S/c1-17-9-10-19(29(38)35-21-6-4-7-22(16-21)40-30(31,32)33)13-20(17)15-26-36-23-11-12-34-27(23)28(37-26)25-14-18-5-2-3-8-24(18)39-25;1-17-10-11-19(27(36)33-21-8-5-9-22(16-21)37-28(29,30)31)14-20(17)15-24-34-23-12-13-32-26(23)25(35-24)18-6-3-2-4-7-18;1-15-7-8-16(25(34)31-18-4-2-5-19(14-18)36-26(27,28)29)12-17(15)13-22-32-20-9-10-30-23(20)24(33-22)21-6-3-11-35-21;1-15-7-8-16(25(34)31-18-4-2-5-19(14-18)35-26(27,28)29)12-17(15)13-22-32-20-9-10-30-23(20)24(33-22)21-6-3-11-36-21/h2-14,16,34H,15H2,1H3,(H,35,38);2-14,16,32H,15H2,1H3,(H,33,36);2*2-12,14,30H,13H2,1H3,(H,31,34)
InChIKeyLTOISXFYVGYMMI-UHFFFAOYSA-N
MW2045.99 g/mol
LogP27.10
Rot. Bonds24
About 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
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 (PubChem CID 159452581) has the molecular formula C110H80F12N16O10S and a molecular weight of 2045.99 g/mol. Its IUPAC name is 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.
Molecular Properties
| Compound Name | 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 |
|---|---|
| PubChem CID | 159452581 |
| Molecular Formula | C110H80F12N16O10S |
| Molecular Weight | 2045.99 g/mol |
| Exact Mass | 2044.58 |
| IUPAC Name | 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 |
| SMILES | Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2cc3ccccc3o2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccccc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccco2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2cccs2)c2[nH]ccc2n1 |
| InChI | InChI=1S/C30H21F3N4O3.C28H21F3N4O2.C26H19F3N4O3.C26H19F3N4O2S/c1-17-9-10-19(29(38)35-21-6-4-7-22(16-21)40-30(31,32)33)13-20(17)15-26-36-23-11-12-34-27(23)28(37-26)25-14-18-5-2-3-8-24(18)39-25;1-17-10-11-19(27(36)33-21-8-5-9-22(16-21)37-28(29,30)31)14-20(17)15-24-34-23-12-13-32-26(23)25(35-24)18-6-3-2-4-7-18;1-15-7-8-16(25(34)31-18-4-2-5-19(14-18)36-26(27,28)29)12-17(15)13-22-32-20-9-10-30-23(20)24(33-22)21-6-3-11-35-21;1-15-7-8-16(25(34)31-18-4-2-5-19(14-18)35-26(27,28)29)12-17(15)13-22-32-20-9-10-30-23(20)24(33-22)21-6-3-11-36-21/h2-14,16,34H,15H2,1H3,(H,35,38);2-14,16,32H,15H2,1H3,(H,33,36);2*2-12,14,30H,13H2,1H3,(H,31,34) |
| InChIKey | LTOISXFYVGYMMI-UHFFFAOYSA-N |
| XLogP | 27.10 |
| TPSA | 345.88 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 149 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2045.99 |
| LogP ≤ 5 | 27.10 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2cc3ccccc3o2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccccc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2ccco2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1Cc1nc(-c2cccs2)c2[nH]ccc2n1.
What is the InChIKey of 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?
The InChIKey is LTOISXFYVGYMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O3.C28H21F3N4O2.C26H19F3N4O3.C26H19F3N4O2S/c1-17-9-10-19(29(38)35-21-6-4-7-22(16-21)40-30(31,32)33)13-20(17)15-26-36-23-11-12-34-27(23)28(37-26)25-14-18-5-2-3-8-24(18)39-25;1-17-10-11-19(27(36)33-21-8-5-9-22(16-21)37-28(29,30)31)14-20(17)15-24-34-23-12-13-32-26(23)25(35-24)18-6-3-2-4-7-18;1-15-7-8-16(25(34)31-18-4-2-5-19(14-18)36-26(27,28)29)12-17(15)13-22-32-20-9-10-30-23(20)24(33-22)21-6-3-11-35-21;1-15-7-8-16(25(34)31-18-4-2-5-19(14-18)35-26(27,28)29)12-17(15)13-22-32-20-9-10-30-23(20)24(33-22)21-6-3-11-36-21/h2-14,16,34H,15H2,1H3,(H,35,38);2-14,16,32H,15H2,1H3,(H,33,36);2*2-12,14,30H,13H2,1H3,(H,31,34).
What are the key properties of 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?
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 has a molecular weight of 2045.99 g/mol, XLogP of 27.10, 24 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159452581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159452581 — identifiers, structure, computed properties (public domain)
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