About N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium
N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium (PubChem CID 154644738) has the molecular formula C56H35Cl2F2N7O3+2
and a molecular weight of 962.84 g/mol. Its IUPAC name is N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium.
Molecular Properties
| Compound Name | N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium |
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| PubChem CID | 154644738 |
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| Molecular Formula | C56H35Cl2F2N7O3+2 |
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| Molecular Weight | 962.84 g/mol |
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| Exact Mass | 961.21 |
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| IUPAC Name | N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium |
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| SMILES | COc1nc(-c2ccc([N+]#Cc3c(-c4ccc(F)cc4)cc(-c4ccc([N+]#Cc5c(-c6ccc(F)cc6)cc(-c6cccc(Cl)c6)nc5OC)cc4Cl)nc3OC)cc2)cc(-c2ccncc2)c1C#N |
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| InChI | InChI=1S/C56H35Cl2F2N7O3/c1-68-54-47(30-61)44(35-21-23-62-24-22-35)27-51(65-54)36-11-17-41(18-12-36)63-31-48-46(34-9-15-40(60)16-10-34)29-53(67-56(48)70-3)43-20-19-42(26-50(43)58)64-32-49-45(33-7-13-39(59)14-8-33)28-52(66-55(49)69-2)37-5-4-6-38(57)25-37/h4-29H,1-3H3/q+2 |
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| InChIKey | RZMCJOAHKVWEBX-UHFFFAOYSA-N |
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| XLogP | 14.78 |
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| TPSA | 111.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 962.84 |
| LogP ≤ 5 | 14.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium?
The IUPAC name of N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium (CID 154644738) is N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium.
What is the SMILES notation for N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium?
The canonical SMILES for N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium is COc1nc(-c2ccc([N+]#Cc3c(-c4ccc(F)cc4)cc(-c4ccc([N+]#Cc5c(-c6ccc(F)cc6)cc(-c6cccc(Cl)c6)nc5OC)cc4Cl)nc3OC)cc2)cc(-c2ccncc2)c1C#N.
What is the InChIKey of N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium?
The InChIKey is RZMCJOAHKVWEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35Cl2F2N7O3/c1-68-54-47(30-61)44(35-21-23-62-24-22-35)27-51(65-54)36-11-17-41(18-12-36)63-31-48-46(34-9-15-40(60)16-10-34)29-53(67-56(48)70-3)43-20-19-42(26-50(43)58)64-32-49-45(33-7-13-39(59)14-8-33)28-52(66-55(49)69-2)37-5-4-6-38(57)25-37/h4-29H,1-3H3/q+2.
What are the key properties of N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium?
N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium has a molecular weight of 962.84 g/mol, XLogP of 14.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[5-[[4-(5-cyano-6-methoxy-4-pyridin-4-yl-2-pyridinyl)phenyl]azaniumylidynemethyl]-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]phenyl]-6-(3-chlorophenyl)-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium is sourced from PubChem (CID 154644738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).