6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium

C55H34ClF4N9O3+2 — CID 154644680

About 6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium

6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium (PubChem CID 154644680) has the molecular formula C55H34ClF4N9O3+2 and a molecular weight of 980.38 g/mol. Its IUPAC name is 6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium.

Molecular Properties

• Compound Name: 6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium
• PubChem CID: 154644680
• Molecular Formula: C55H34ClF4N9O3+2
• Molecular Weight: 980.38 g/mol
• Exact Mass: 979.24
• IUPAC Name: 6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium
• SMILES: COc1nc(-c2ncccn2)cc(-c2ccc(F)cc2)c1C#[N+]c1cc(F)c(-c2cc(-c3ccc(F)cc3)c(C#[N+]c3cnc(-c4cc(-c5ccc(F)cc5)c(C#N)c(OC)n4)c(C)c3)c(OC)n2)c(Cl)c1
• InChI: InChI=1S/C55H34ClF4N9O3/c1-30-20-38(27-66-51(30)48-24-39(31-6-12-34(57)13-7-31)42(26-61)53(68-48)70-2)65-29-44-40(32-8-14-35(58)15-9-32)23-47(67-54(44)71-3)50-45(56)21-37(22-46(50)60)64-28-43-41(33-10-16-36(59)17-11-33)25-49(69-55(43)72-4)52-62-18-5-19-63-52/h5-25,27H,1-4H3/q+2
• InChIKey: WSMFBWLOSKTONM-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 137.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.38
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium?

The IUPAC name of 6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium (CID 154644680) is 6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium.

What is the SMILES notation for 6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium?

The canonical SMILES for 6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium is COc1nc(-c2ncccn2)cc(-c2ccc(F)cc2)c1C#[N+]c1cc(F)c(-c2cc(-c3ccc(F)cc3)c(C#[N+]c3cnc(-c4cc(-c5ccc(F)cc5)c(C#N)c(OC)n4)c(C)c3)c(OC)n2)c(Cl)c1.

What is the InChIKey of 6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium?

The InChIKey is WSMFBWLOSKTONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34ClF4N9O3/c1-30-20-38(27-66-51(30)48-24-39(31-6-12-34(57)13-7-31)42(26-61)53(68-48)70-2)65-29-44-40(32-8-14-35(58)15-9-32)23-47(67-54(44)71-3)50-45(56)21-37(22-46(50)60)64-28-43-41(33-10-16-36(59)17-11-33)25-49(69-55(43)72-4)52-62-18-5-19-63-52/h5-25,27H,1-4H3/q+2.

What are the key properties of 6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium?

6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium has a molecular weight of 980.38 g/mol, XLogP of 13.50, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-6-fluoro-4-[[4-(4-fluorophenyl)-2-methoxy-6-pyrimidin-2-yl-3-pyridinyl]methylidyneazaniumyl]phenyl]-N-[6-[5-cyano-4-(4-fluorophenyl)-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrilium is sourced from PubChem (CID 154644680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).