N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium

C38H28FN6O3+ — CID 154644643

IUPACN-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium
SMILESCOc1nc(-c2ccc(O)cc2)cc(-c2ccc(F)cc2)c1C#[N+]c1cnc(-c2cc(-c3ccc(N)cc3)c(C#N)c(OC)n2)c(C)c1
InChIInChI=1S/C38H27FN6O3/c1-22-16-28(20-43-36(22)35-18-30(24-6-12-27(41)13-7-24)32(19-40)37(45-35)47-2)42-21-33-31(23-4-10-26(39)11-5-23)17-34(44-38(33)48-3)25-8-14-29(46)15-9-25/h4-18,20H,1-3H3,(H2,41,45)/p+1
InChIKeyAAZLPZAGSVQTOY-UHFFFAOYSA-O
MW635.68 g/mol
LogP8.18
Rot. Bonds6

About N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium

N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium (PubChem CID 154644643) has the molecular formula C38H28FN6O3+ and a molecular weight of 635.68 g/mol. Its IUPAC name is N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium.

Molecular Properties

Compound NameN-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium
PubChem CID154644643
Molecular FormulaC38H28FN6O3+
Molecular Weight635.68 g/mol
Exact Mass635.22
IUPAC NameN-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium
SMILESCOc1nc(-c2ccc(O)cc2)cc(-c2ccc(F)cc2)c1C#[N+]c1cnc(-c2cc(-c3ccc(N)cc3)c(C#N)c(OC)n2)c(C)c1
InChIInChI=1S/C38H27FN6O3/c1-22-16-28(20-43-36(22)35-18-30(24-6-12-27(41)13-7-24)32(19-40)37(45-35)47-2)42-21-33-31(23-4-10-26(39)11-5-23)17-34(44-38(33)48-3)25-8-14-29(46)15-9-25/h4-18,20H,1-3H3,(H2,41,45)/p+1
InChIKeyAAZLPZAGSVQTOY-UHFFFAOYSA-O
XLogP8.18
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium with MolForge

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Related Compounds

4-(4-Fluorophenyl)-6-(3-methyl-2-pyridinyl)-2-(pyridin-3-ylmethoxy)pyridine-3-carbonitrile
CID 154644627
4-(4-Aminophenyl)-2-methoxy-6-(3-methyl-2-pyridinyl)pyridine-3-carbonitrile
CID 154644670
US9802918, Example 82
CID 124089523
US9802918, Example 83
CID 124089802
2-[[[6-(4-Methoxyphenyl)-3-pyridinyl]amino]methyl]phenol
CID 122182768
3-[4-(4-Aminopiperidin-1-yl)-3-(3-fluoro-5-methoxyphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 171347244
3-[4-(4-Aminopiperidin-1-yl)-3-(2-methoxy-4-pyridinyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 171351245
4-(6-Fluoro-3-pyridinyl)-2-(4-methoxyphenyl)-3-(6-methoxy-3-pyridinyl)pyridine
CID 102169168
6-(4-Methoxyphenyl)-2-pyridin-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10713179
2-(4-Methoxyphenyl)-6-pyridin-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10832025
4-[[(2-Fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile
CID 25056020
N-(2,5-bis(2-methoxyphenyl)-3-pyridinyl)-5,7-difluoro-3-methyl-2-(2-pyridinyl)-4-quinolinamine
CID 59631438

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium?
The IUPAC name of N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium (CID 154644643) is N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium.
What is the SMILES notation for N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium?
The canonical SMILES for N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium is COc1nc(-c2ccc(O)cc2)cc(-c2ccc(F)cc2)c1C#[N+]c1cnc(-c2cc(-c3ccc(N)cc3)c(C#N)c(OC)n2)c(C)c1.
What is the InChIKey of N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium?
The InChIKey is AAZLPZAGSVQTOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H27FN6O3/c1-22-16-28(20-43-36(22)35-18-30(24-6-12-27(41)13-7-24)32(19-40)37(45-35)47-2)42-21-33-31(23-4-10-26(39)11-5-23)17-34(44-38(33)48-3)25-8-14-29(46)15-9-25/h4-18,20H,1-3H3,(H2,41,45)/p+1.
What are the key properties of N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium?
N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium has a molecular weight of 635.68 g/mol, XLogP of 8.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium is sourced from PubChem (CID 154644643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).