[1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine
C64H59F6N21O3 — CID 165036466
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine
SMILESC=C(c1cnc2c(ccn2-c2cncc(-c3noc(N)n3)c2)c1)N1CCC(F)(F)CC1.C=C(c1cnc2c(ccn2-c2cncc(-c3noc(NC)n3)c2)c1)N1CCC(F)(F)CC1.Nc1ncc(-c2cncc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)c2)[nH]1
InChIInChI=1S/C22H21F2N7O.2C21H19F2N7O/c1-14(30-7-4-22(23,24)5-8-30)16-9-15-3-6-31(20(15)27-12-16)18-10-17(11-26-13-18)19-28-21(25-2)32-29-19;1-13(29-6-3-21(22,23)4-7-29)15-8-14-2-5-30(19(14)26-11-15)17-9-16(10-25-12-17)18-27-20(24)31-28-18;22-21(23)2-5-29(6-3-21)19(31)15-7-13-1-4-30(18(13)26-10-15)16-8-14(9-25-11-16)17-12-27-20(24)28-17/h3,6,9-13H,1,4-5,7-8H2,2H3,(H,25,28,29);2,5,8-12H,1,3-4,6-7H2,(H2,24,27,28);1,4,7-12H,2-3,5-6H2,(H3,24,27,28)
InChIKeyNLGVRNPRUMEXOW-UHFFFAOYSA-N
MW1284.31 g/mol
LogP11.23
Rot. Bonds12
About [1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine
[1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine (PubChem CID 165036466) has the molecular formula C64H59F6N21O3 and a molecular weight of 1284.31 g/mol. Its IUPAC name is [1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine.
Molecular Properties
| Compound Name | [1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine |
|---|---|
| PubChem CID | 165036466 |
| Molecular Formula | C64H59F6N21O3 |
| Molecular Weight | 1284.31 g/mol |
| Exact Mass | 1283.50 |
| IUPAC Name | [1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine |
| SMILES | C=C(c1cnc2c(ccn2-c2cncc(-c3noc(N)n3)c2)c1)N1CCC(F)(F)CC1.C=C(c1cnc2c(ccn2-c2cncc(-c3noc(NC)n3)c2)c1)N1CCC(F)(F)CC1.Nc1ncc(-c2cncc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)c2)[nH]1 |
| InChI | InChI=1S/C22H21F2N7O.2C21H19F2N7O/c1-14(30-7-4-22(23,24)5-8-30)16-9-15-3-6-31(20(15)27-12-16)18-10-17(11-26-13-18)19-28-21(25-2)32-29-19;1-13(29-6-3-21(22,23)4-7-29)15-8-14-2-5-30(19(14)26-11-15)17-9-16(10-25-12-17)18-27-20(24)31-28-18;22-21(23)2-5-29(6-3-21)19(31)15-7-13-1-4-30(18(13)26-10-15)16-8-14(9-25-11-16)17-12-27-20(24)28-17/h3,6,9-13H,1,4-5,7-8H2,2H3,(H,25,28,29);2,5,8-12H,1,3-4,6-7H2,(H2,24,27,28);1,4,7-12H,2-3,5-6H2,(H3,24,27,28) |
| InChIKey | NLGVRNPRUMEXOW-UHFFFAOYSA-N |
| XLogP | 11.23 |
| TPSA | 289.51 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 94 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1284.31 |
| LogP ≤ 5 | 11.23 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |
Frequently Asked Questions
What is the IUPAC name of [1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine?
The IUPAC name of [1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine (CID 165036466) is [1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for [1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for [1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine is C=C(c1cnc2c(ccn2-c2cncc(-c3noc(N)n3)c2)c1)N1CCC(F)(F)CC1.C=C(c1cnc2c(ccn2-c2cncc(-c3noc(NC)n3)c2)c1)N1CCC(F)(F)CC1.Nc1ncc(-c2cncc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)c2)[nH]1.
What is the InChIKey of [1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine?
The InChIKey is NLGVRNPRUMEXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O.2C21H19F2N7O/c1-14(30-7-4-22(23,24)5-8-30)16-9-15-3-6-31(20(15)27-12-16)18-10-17(11-26-13-18)19-28-21(25-2)32-29-19;1-13(29-6-3-21(22,23)4-7-29)15-8-14-2-5-30(19(14)26-11-15)17-9-16(10-25-12-17)18-27-20(24)31-28-18;22-21(23)2-5-29(6-3-21)19(31)15-7-13-1-4-30(18(13)26-10-15)16-8-14(9-25-11-16)17-12-27-20(24)28-17/h3,6,9-13H,1,4-5,7-8H2,2H3,(H,25,28,29);2,5,8-12H,1,3-4,6-7H2,(H2,24,27,28);1,4,7-12H,2-3,5-6H2,(H3,24,27,28).
What are the key properties of [1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine?
[1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine has a molecular weight of 1284.31 g/mol, XLogP of 11.23, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-amino-1H-imidazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 165036466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 165036466 — identifiers, structure, computed properties (public domain)
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