1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
C105H92F2N30O9 — CID 159828715
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCOc1cccc(CC(=O)Nc2cnc(-c3ccccn3)[nH]2)c1.Cn1cc(C2CC2C(=O)Cc2nc(-c3ccccn3)n[nH]2)cn1.O=C(COc1ccc(F)cc1F)Cc1nc(-c2ccccn2)n[nH]1.O=C(Cc1c[nH]c2ccccc12)Nc1ncc(-c2ccccn2)[nH]1.O=C(Nc1cnc(-c2ccccn2)[nH]1)c1ccc2c(c1)CCO2.O=C(Nc1n[nH]c(-c2ccccn2)n1)C1CCn2c(cnc2-c2ccccc2)C1
InChIInChI=1S/C21H19N7O.C18H15N5O.C17H14N4O2.C17H16N4O2.C16H12F2N4O2.C16H16N6O/c29-20(25-21-24-18(26-27-21)17-8-4-5-10-22-17)15-9-11-28-16(12-15)13-23-19(28)14-6-2-1-3-7-14;24-17(9-12-10-20-14-6-2-1-5-13(12)14)23-18-21-11-16(22-18)15-7-3-4-8-19-15;22-17(12-4-5-14-11(9-12)6-8-23-14)21-15-10-19-16(20-15)13-3-1-2-7-18-13;1-23-13-6-4-5-12(9-13)10-16(22)20-15-11-19-17(21-15)14-7-2-3-8-18-14;17-10-4-5-14(12(18)7-10)24-9-11(23)8-15-20-16(22-21-15)13-3-1-2-6-19-13;1-22-9-10(8-18-22)11-6-12(11)14(23)7-15-19-16(21-20-15)13-4-2-3-5-17-13/h1-8,10,13,15H,9,11-12H2,(H2,24,25,26,27,29);1-8,10-11,20H,9H2,(H2,21,22,23,24);1-5,7,9-10H,6,8H2,(H,19,20)(H,21,22);2-9,11H,10H2,1H3,(H,19,21)(H,20,22);1-7H,8-9H2,(H,20,21,22);2-5,8-9,11-12H,6-7H2,1H3,(H,19,20,21)
InChIKeyNNEHEZVIIGVROV-UHFFFAOYSA-N
MW1956.09 g/mol
LogP15.24
Rot. Bonds27
About 1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 159828715) has the molecular formula C105H92F2N30O9 and a molecular weight of 1956.09 g/mol. Its IUPAC name is 1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide.
Molecular Properties
| Compound Name | 1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide |
|---|---|
| PubChem CID | 159828715 |
| Molecular Formula | C105H92F2N30O9 |
| Molecular Weight | 1956.09 g/mol |
| Exact Mass | 1954.76 |
| IUPAC Name | 1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide |
| SMILES | COc1cccc(CC(=O)Nc2cnc(-c3ccccn3)[nH]2)c1.Cn1cc(C2CC2C(=O)Cc2nc(-c3ccccn3)n[nH]2)cn1.O=C(COc1ccc(F)cc1F)Cc1nc(-c2ccccn2)n[nH]1.O=C(Cc1c[nH]c2ccccc12)Nc1ncc(-c2ccccn2)[nH]1.O=C(Nc1cnc(-c2ccccn2)[nH]1)c1ccc2c(c1)CCO2.O=C(Nc1n[nH]c(-c2ccccn2)n1)C1CCn2c(cnc2-c2ccccc2)C1 |
| InChI | InChI=1S/C21H19N7O.C18H15N5O.C17H14N4O2.C17H16N4O2.C16H12F2N4O2.C16H16N6O/c29-20(25-21-24-18(26-27-21)17-8-4-5-10-22-17)15-9-11-28-16(12-15)13-23-19(28)14-6-2-1-3-7-14;24-17(9-12-10-20-14-6-2-1-5-13(12)14)23-18-21-11-16(22-18)15-7-3-4-8-19-15;22-17(12-4-5-14-11(9-12)6-8-23-14)21-15-10-19-16(20-15)13-3-1-2-7-18-13;1-23-13-6-4-5-12(9-13)10-16(22)20-15-11-19-17(21-15)14-7-2-3-8-18-14;17-10-4-5-14(12(18)7-10)24-9-11(23)8-15-20-16(22-21-15)13-3-1-2-6-19-13;1-22-9-10(8-18-22)11-6-12(11)14(23)7-15-19-16(21-20-15)13-4-2-3-5-17-13/h1-8,10,13,15H,9,11-12H2,(H2,24,25,26,27,29);1-8,10-11,20H,9H2,(H2,21,22,23,24);1-5,7,9-10H,6,8H2,(H,19,20)(H,21,22);2-9,11H,10H2,1H3,(H,19,21)(H,20,22);1-7H,8-9H2,(H,20,21,22);2-5,8-9,11-12H,6-7H2,1H3,(H,19,20,21) |
| InChIKey | NNEHEZVIIGVROV-UHFFFAOYSA-N |
| XLogP | 15.24 |
| TPSA | 517.75 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 146 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1956.09 |
| LogP ≤ 5 | 15.24 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of 1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of 1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 159828715) is 1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide is COc1cccc(CC(=O)Nc2cnc(-c3ccccn3)[nH]2)c1.Cn1cc(C2CC2C(=O)Cc2nc(-c3ccccn3)n[nH]2)cn1.O=C(COc1ccc(F)cc1F)Cc1nc(-c2ccccn2)n[nH]1.O=C(Cc1c[nH]c2ccccc12)Nc1ncc(-c2ccccn2)[nH]1.O=C(Nc1cnc(-c2ccccn2)[nH]1)c1ccc2c(c1)CCO2.O=C(Nc1n[nH]c(-c2ccccn2)n1)C1CCn2c(cnc2-c2ccccc2)C1.
What is the InChIKey of 1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is NNEHEZVIIGVROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O.C18H15N5O.C17H14N4O2.C17H16N4O2.C16H12F2N4O2.C16H16N6O/c29-20(25-21-24-18(26-27-21)17-8-4-5-10-22-17)15-9-11-28-16(12-15)13-23-19(28)14-6-2-1-3-7-14;24-17(9-12-10-20-14-6-2-1-5-13(12)14)23-18-21-11-16(22-18)15-7-3-4-8-19-15;22-17(12-4-5-14-11(9-12)6-8-23-14)21-15-10-19-16(20-15)13-3-1-2-7-18-13;1-23-13-6-4-5-12(9-13)10-16(22)20-15-11-19-17(21-15)14-7-2-3-8-18-14;17-10-4-5-14(12(18)7-10)24-9-11(23)8-15-20-16(22-21-15)13-3-1-2-6-19-13;1-22-9-10(8-18-22)11-6-12(11)14(23)7-15-19-16(21-20-15)13-4-2-3-5-17-13/h1-8,10,13,15H,9,11-12H2,(H2,24,25,26,27,29);1-8,10-11,20H,9H2,(H2,21,22,23,24);1-5,7,9-10H,6,8H2,(H,19,20)(H,21,22);2-9,11H,10H2,1H3,(H,19,21)(H,20,22);1-7H,8-9H2,(H,20,21,22);2-5,8-9,11-12H,6-7H2,1H3,(H,19,20,21).
What are the key properties of 1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide?
1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 1956.09 g/mol, XLogP of 15.24, 27 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenoxy)-3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propan-2-one;2-(1H-indol-3-yl)-N-(5-pyridin-2-yl-1H-imidazol-2-yl)acetamide;2-(3-methoxyphenyl)-N-(2-pyridin-2-yl-1H-imidazol-5-yl)acetamide;1-[2-(1-methylpyrazol-4-yl)cyclopropyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethanone;3-phenyl-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxamide;N-(2-pyridin-2-yl-1H-imidazol-5-yl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 159828715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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