4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide

C33H27N9O2 — CID 167698798

IUPAC4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide
SMILESC#Cc1nc(C(N)=O)n(-c2ccc(C)nc2)c1C.Cc1ccc(-n2c(C(N)=O)nc(C#Cc3cccc(C#N)c3)c2C)cn1
InChIInChI=1S/C20H15N5O.C13H12N4O/c1-13-6-8-17(12-23-13)25-14(2)18(24-20(25)19(22)26)9-7-15-4-3-5-16(10-15)11-21;1-4-11-9(3)17(13(16-11)12(14)18)10-6-5-8(2)15-7-10/h3-6,8,10,12H,1-2H3,(H2,22,26);1,5-7H,2-3H3,(H2,14,18)
InChIKeyYBGXGHSBIZPNIM-UHFFFAOYSA-N
MW581.64 g/mol
LogP3.22
Rot. Bonds4

About 4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide

4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide (PubChem CID 167698798) has the molecular formula C33H27N9O2 and a molecular weight of 581.64 g/mol. Its IUPAC name is 4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide
PubChem CID167698798
Molecular FormulaC33H27N9O2
Molecular Weight581.64 g/mol
Exact Mass581.23
IUPAC Name4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide
SMILESC#Cc1nc(C(N)=O)n(-c2ccc(C)nc2)c1C.Cc1ccc(-n2c(C(N)=O)nc(C#Cc3cccc(C#N)c3)c2C)cn1
InChIInChI=1S/C20H15N5O.C13H12N4O/c1-13-6-8-17(12-23-13)25-14(2)18(24-20(25)19(22)26)9-7-15-4-3-5-16(10-15)11-21;1-4-11-9(3)17(13(16-11)12(14)18)10-6-5-8(2)15-7-10/h3-6,8,10,12H,1-2H3,(H2,22,26);1,5-7H,2-3H3,(H2,14,18)
InChIKeyYBGXGHSBIZPNIM-UHFFFAOYSA-N
XLogP3.22
TPSA171.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.64
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide with MolForge

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Related Compounds

4-[2-(2-chloro-3-methyl-4-pyridinyl)ethynyl]-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(5-methyl-3-pyridinyl)imidazole-2-carboxamide
CID 167577081
methyl 5-methyl-1-(6-methyl-3-pyridinyl)-4-(2-trimethylsilylethynyl)imidazole-2-carboxylate
CID 156748409
ethane;3-methyl-1-(6-methyl-3-pyridinyl)-2-oxobenzimidazole-5-carbonitrile
CID 171100787
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-cyano-N-[6-[(6-methyl-3-pyridinyl)oxy]pyrazin-2-yl]benzamide
CID 58349077
3-cyano-N-[1-(4-cyanophenyl)-5-methylpyrazol-3-yl]benzamide
CID 46107962
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
3-cyano-N-(1,5-dimethylpyrazol-4-yl)benzamide
CID 19399761
3-(4-amino-5-methylpyrazol-1-yl)benzonitrile
CID 60867380
4,5-dimethyl-1-(6-methyl-3-pyridinyl)pyrrole-2-carboxylic acid
CID 156748404
3-cyano-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 78838350
N-(3-cyanophenyl)-2,6-dimethylpyridine-3-carboxamide
CID 47300067

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide?
The IUPAC name of 4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide (CID 167698798) is 4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide.
What is the SMILES notation for 4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide?
The canonical SMILES for 4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide is C#Cc1nc(C(N)=O)n(-c2ccc(C)nc2)c1C.Cc1ccc(-n2c(C(N)=O)nc(C#Cc3cccc(C#N)c3)c2C)cn1.
What is the InChIKey of 4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide?
The InChIKey is YBGXGHSBIZPNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O.C13H12N4O/c1-13-6-8-17(12-23-13)25-14(2)18(24-20(25)19(22)26)9-7-15-4-3-5-16(10-15)11-21;1-4-11-9(3)17(13(16-11)12(14)18)10-6-5-8(2)15-7-10/h3-6,8,10,12H,1-2H3,(H2,22,26);1,5-7H,2-3H3,(H2,14,18).
What are the key properties of 4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide?
4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide has a molecular weight of 581.64 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyanophenyl)ethynyl]-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide;4-ethynyl-5-methyl-1-(6-methyl-3-pyridinyl)imidazole-2-carboxamide is sourced from PubChem (CID 167698798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).