but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide

C25H22N6O — CID 142260889

IUPACbut-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide
SMILESC=CCC#N.Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(C(N)=O)nc1
InChIInChI=1S/C21H17N5O.C4H5N/c1-13-18(10-23)20(17-6-3-15(9-22)4-7-17)14(2)26(13)12-16-5-8-19(21(24)27)25-11-16;1-2-3-4-5/h3-8,11H,12H2,1-2H3,(H2,24,27);2H,1,3H2
InChIKeyIVZUBQRFKMUPBE-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.14
Rot. Bonds5

About but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide

but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 142260889) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Namebut-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide
PubChem CID142260889
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Namebut-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide
SMILESC=CCC#N.Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(C(N)=O)nc1
InChIInChI=1S/C21H17N5O.C4H5N/c1-13-18(10-23)20(17-6-3-15(9-22)4-7-17)14(2)26(13)12-16-5-8-19(21(24)27)25-11-16;1-2-3-4-5/h3-8,11H,12H2,1-2H3,(H2,24,27);2H,1,3H2
InChIKeyIVZUBQRFKMUPBE-UHFFFAOYSA-N
XLogP4.14
TPSA132.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate
CID 87996725
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile;hydrobromide
CID 24782484
N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide
CID 155022839
[2-chloro-5-[[4-cyano-3-(4-cyanophenyl)-2-methyl-5-propylpyrrol-1-yl]methyl]-3-pyridinyl]methyl carbamate
CID 24784198
(E)-3-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-4-hydrazinyl-2-methylidenebut-3-enoic acid
CID 89313429
methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 23030356
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid
CID 86621758
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile
CID 143243767
4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile
CID 69417084
1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3808840
4-(4-cyanophenyl)-1-[(3,4-difluorophenyl)methyl]-2-methyl-5-propylpyrrole-3-carboxamide
CID 3734908
4-(4-cyanophenyl)-5-ethyl-2-methyl-1-[(3-methylphenyl)methyl]pyrrole-3-carboxamide
CID 3732537

Frequently Asked Questions

What is the IUPAC name of but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide (CID 142260889) is but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide is C=CCC#N.Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(C(N)=O)nc1.
What is the InChIKey of but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide?
The InChIKey is IVZUBQRFKMUPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O.C4H5N/c1-13-18(10-23)20(17-6-3-15(9-22)4-7-17)14(2)26(13)12-16-5-8-19(21(24)27)25-11-16;1-2-3-4-5/h3-8,11H,12H2,1-2H3,(H2,24,27);2H,1,3H2.
What are the key properties of but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide?
but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 142260889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).