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

C38H28FN6O3+ — CID 154644641

IUPACN-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(3-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium
SMILESCOc1nc(-c2cccc(O)c2)cc(-c2ccc(F)cc2)c1C#[N+]c1cnc(-c2cc(-c3ccc(N)cc3)c(C#N)c(OC)n2)c(C)c1
InChIInChI=1S/C38H27FN6O3/c1-22-15-28(20-43-36(22)35-18-30(24-9-13-27(41)14-10-24)32(19-40)37(45-35)47-2)42-21-33-31(23-7-11-26(39)12-8-23)17-34(44-38(33)48-3)25-5-4-6-29(46)16-25/h4-18,20H,1-3H3,(H2-,41,45,46)/p+1
InChIKeyFUPWHOUNLHMGGV-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-(3-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium

N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(3-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium (PubChem CID 154644641) 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-(3-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-(3-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium
PubChem CID154644641
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-(3-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium
SMILESCOc1nc(-c2cccc(O)c2)cc(-c2ccc(F)cc2)c1C#[N+]c1cnc(-c2cc(-c3ccc(N)cc3)c(C#N)c(OC)n2)c(C)c1
InChIInChI=1S/C38H27FN6O3/c1-22-15-28(20-43-36(22)35-18-30(24-9-13-27(41)14-10-24)32(19-40)37(45-35)47-2)42-21-33-31(23-7-11-26(39)12-8-23)17-34(44-38(33)48-3)25-5-4-6-29(46)16-25/h4-18,20H,1-3H3,(H2-,41,45,46)/p+1
InChIKeyFUPWHOUNLHMGGV-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'}

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Related Compounds

4-(4-Aminophenyl)-2-methoxy-6-(3-methyl-2-pyridinyl)pyridine-3-carbonitrile
CID 154644670
3-[4-(Dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(5-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
CID 155548031
3-[4-(Dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(6-methyl-3-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
CID 155550068
3-[4-(Dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(2-methyl-4-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
CID 155560608
3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxy-phenyl)-2-hydroxy-2-(6-methyl-3-pyridyl)butyl]-2-methoxy-quinoline-6-carbonitrile
CID 155923857
3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxy-phenyl)-2-hydroxy-2-(2-methyl-4-pyridyl)butyl]-2-methoxy-quinoline-6-carbonitrile
CID 155924994
3-[(1S,2S)-4-(dimethylamino)-1-(2-fluoro-3-methoxy-phenyl)-2-hydroxy-2-(5-methyl-3-pyridyl)butyl]-2-methoxy-quinoline-6-carbonitrile
CID 155925113
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-[[(2-Fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile
CID 25056020
3-{[5-(2-Fluoro-3-methoxy-phenyl)-pyridin-3-ylamino]-methyl}-phenol
CID 57810879
N-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-6-methoxypyridin-3-amine
CID 66653034

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-(3-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-(3-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium (CID 154644641) is N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(3-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-(3-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-(3-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium is COc1nc(-c2cccc(O)c2)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-(3-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium?
The InChIKey is FUPWHOUNLHMGGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H27FN6O3/c1-22-15-28(20-43-36(22)35-18-30(24-9-13-27(41)14-10-24)32(19-40)37(45-35)47-2)42-21-33-31(23-7-11-26(39)12-8-23)17-34(44-38(33)48-3)25-5-4-6-29(46)16-25/h4-18,20H,1-3H3,(H2-,41,45,46)/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-(3-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium?
N-[6-[4-(4-aminophenyl)-5-cyano-6-methoxy-2-pyridinyl]-5-methyl-3-pyridinyl]-4-(4-fluorophenyl)-6-(3-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-(3-hydroxyphenyl)-2-methoxypyridine-3-carbonitrilium is sourced from PubChem (CID 154644641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).