6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide

C25H21N5O2 — CID 118715341

IUPAC6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide
SMILESC=CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C25H21N5O2/c1-4-9-28-25(31)21-15-29-23(30-20-7-5-18(13-26)6-8-20)12-22(21)32-24-16(2)10-19(14-27)11-17(24)3/h4-8,10-12,15H,1,9H2,2-3H3,(H,28,31)(H,29,30)
InChIKeyVLMRXBVKOGBJFI-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.89
Rot. Bonds7

About 6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide

6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide (PubChem CID 118715341) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide
PubChem CID118715341
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide
SMILESC=CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C25H21N5O2/c1-4-9-28-25(31)21-15-29-23(30-20-7-5-18(13-26)6-8-20)12-22(21)32-24-16(2)10-19(14-27)11-17(24)3/h4-8,10-12,15H,1,9H2,2-3H3,(H,28,31)(H,29,30)
InChIKeyVLMRXBVKOGBJFI-UHFFFAOYSA-N
XLogP4.89
TPSA110.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide?
The IUPAC name of 6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide (CID 118715341) is 6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide.
What is the SMILES notation for 6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide?
The canonical SMILES for 6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C.
What is the InChIKey of 6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide?
The InChIKey is VLMRXBVKOGBJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-4-9-28-25(31)21-15-29-23(30-20-7-5-18(13-26)6-8-20)12-22(21)32-24-16(2)10-19(14-27)11-17(24)3/h4-8,10-12,15H,1,9H2,2-3H3,(H,28,31)(H,29,30).
What are the key properties of 6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide?
6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide has a molecular weight of 423.48 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-N-prop-2-enylpyridine-3-carboxamide is sourced from PubChem (CID 118715341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).