5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole
C119H82F16N22 — CID 158411579
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole
SMILESCn1c2cc(-c3ccc(F)nc3)ccc2c2cncc(F)c21.Cn1c2ccncc2c2c(F)c(F)c(-c3ccc(F)nc3)cc21.Cn1c2ccncc2c2c(F)cc(-c3ccc(F)nc3)cc21.Cn1c2ccncc2c2cc(F)c(-c3ccc(F)nc3)cc21.Fc1ccc(-c2ccc3c4cnccc4n(CC(F)(F)F)c3c2)cn1.Fc1ccc(-c2ccc3c4cnccc4n(CC(F)F)c3c2)cn1.c1ccc2c(c1)nc1nc(N3CCCCC3)ccn12
InChIInChI=1S/C18H11F4N3.C18H12F3N3.C17H10F3N3.3C17H11F2N3.C15H16N4/c19-17-4-2-12(8-24-17)11-1-3-13-14-9-23-6-5-15(14)25(16(13)7-11)10-18(20,21)22;19-17(20)10-24-15-5-6-22-9-14(15)13-3-1-11(7-16(13)24)12-2-4-18(21)23-8-12;1-23-12-4-5-21-8-11(12)15-13(23)6-10(16(19)17(15)20)9-2-3-14(18)22-7-9;1-22-15-6-10(11-3-5-16(19)21-7-11)2-4-12(15)13-8-20-9-14(18)17(13)22;1-22-15-4-5-20-9-13(15)12-6-14(18)11(7-16(12)22)10-2-3-17(19)21-8-10;1-22-14-4-5-20-9-12(14)17-13(18)6-11(7-15(17)22)10-2-3-16(19)21-8-10;1-4-9-18(10-5-1)14-8-11-19-13-7-3-2-6-12(13)16-15(19)17-14/h1-9H,10H2;1-9,17H,10H2;2-8H,1H3;3*2-9H,1H3;2-3,6-8,11H,1,4-5,9-10H2
InChIKeyGZJNYHQRKUXXRK-UHFFFAOYSA-N
MW2124.09 g/mol
LogP28.89
Rot. Bonds10
About 5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole
5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole (PubChem CID 158411579) has the molecular formula C119H82F16N22 and a molecular weight of 2124.09 g/mol. Its IUPAC name is 5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole.
Molecular Properties
| Compound Name | 5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole |
|---|---|
| PubChem CID | 158411579 |
| Molecular Formula | C119H82F16N22 |
| Molecular Weight | 2124.09 g/mol |
| Exact Mass | 2122.68 |
| IUPAC Name | 5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole |
| SMILES | Cn1c2cc(-c3ccc(F)nc3)ccc2c2cncc(F)c21.Cn1c2ccncc2c2c(F)c(F)c(-c3ccc(F)nc3)cc21.Cn1c2ccncc2c2c(F)cc(-c3ccc(F)nc3)cc21.Cn1c2ccncc2c2cc(F)c(-c3ccc(F)nc3)cc21.Fc1ccc(-c2ccc3c4cnccc4n(CC(F)(F)F)c3c2)cn1.Fc1ccc(-c2ccc3c4cnccc4n(CC(F)F)c3c2)cn1.c1ccc2c(c1)nc1nc(N3CCCCC3)ccn12 |
| InChI | InChI=1S/C18H11F4N3.C18H12F3N3.C17H10F3N3.3C17H11F2N3.C15H16N4/c19-17-4-2-12(8-24-17)11-1-3-13-14-9-23-6-5-15(14)25(16(13)7-11)10-18(20,21)22;19-17(20)10-24-15-5-6-22-9-14(15)13-3-1-11(7-16(13)24)12-2-4-18(21)23-8-12;1-23-12-4-5-21-8-11(12)15-13(23)6-10(16(19)17(15)20)9-2-3-14(18)22-7-9;1-22-15-6-10(11-3-5-16(19)21-7-11)2-4-12(15)13-8-20-9-14(18)17(13)22;1-22-15-4-5-20-9-13(15)12-6-14(18)11(7-16(12)22)10-2-3-17(19)21-8-10;1-22-14-4-5-20-9-12(14)17-13(18)6-11(7-15(17)22)10-2-3-16(19)21-8-10;1-4-9-18(10-5-1)14-8-11-19-13-7-3-2-6-12(13)16-15(19)17-14/h1-9H,10H2;1-9,17H,10H2;2-8H,1H3;3*2-9H,1H3;2-3,6-8,11H,1,4-5,9-10H2 |
| InChIKey | GZJNYHQRKUXXRK-UHFFFAOYSA-N |
| XLogP | 28.89 |
| TPSA | 217.69 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 157 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2124.09 |
| LogP ≤ 5 | 28.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole?
The IUPAC name of 5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole (CID 158411579) is 5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole?
The canonical SMILES for 5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole is Cn1c2cc(-c3ccc(F)nc3)ccc2c2cncc(F)c21.Cn1c2ccncc2c2c(F)c(F)c(-c3ccc(F)nc3)cc21.Cn1c2ccncc2c2c(F)cc(-c3ccc(F)nc3)cc21.Cn1c2ccncc2c2cc(F)c(-c3ccc(F)nc3)cc21.Fc1ccc(-c2ccc3c4cnccc4n(CC(F)(F)F)c3c2)cn1.Fc1ccc(-c2ccc3c4cnccc4n(CC(F)F)c3c2)cn1.c1ccc2c(c1)nc1nc(N3CCCCC3)ccn12.
What is the InChIKey of 5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole?
The InChIKey is GZJNYHQRKUXXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N3.C18H12F3N3.C17H10F3N3.3C17H11F2N3.C15H16N4/c19-17-4-2-12(8-24-17)11-1-3-13-14-9-23-6-5-15(14)25(16(13)7-11)10-18(20,21)22;19-17(20)10-24-15-5-6-22-9-14(15)13-3-1-11(7-16(13)24)12-2-4-18(21)23-8-12;1-23-12-4-5-21-8-11(12)15-13(23)6-10(16(19)17(15)20)9-2-3-14(18)22-7-9;1-22-15-6-10(11-3-5-16(19)21-7-11)2-4-12(15)13-8-20-9-14(18)17(13)22;1-22-15-4-5-20-9-13(15)12-6-14(18)11(7-16(12)22)10-2-3-17(19)21-8-10;1-22-14-4-5-20-9-12(14)17-13(18)6-11(7-15(17)22)10-2-3-16(19)21-8-10;1-4-9-18(10-5-1)14-8-11-19-13-7-3-2-6-12(13)16-15(19)17-14/h1-9H,10H2;1-9,17H,10H2;2-8H,1H3;3*2-9H,1H3;2-3,6-8,11H,1,4-5,9-10H2.
What are the key properties of 5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole?
5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole has a molecular weight of 2124.09 g/mol, XLogP of 28.89, 10 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethyl)-7-(6-fluoro-3-pyridinyl)pyrido[4,3-b]indole;8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;4-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;7-(6-fluoro-3-pyridinyl)-5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 158411579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158411579 — identifiers, structure, computed properties (public domain)
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