N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide

C18H18N4O — CID 118692640

IUPACN-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide
SMILESC#Cc1ccc2nc(NC(=O)CC(C)(C)C)n(C3=CC=C3)c2n1
InChIInChI=1S/C18H18N4O/c1-5-12-9-10-14-16(19-12)22(13-7-6-8-13)17(20-14)21-15(23)11-18(2,3)4/h1,6-10H,11H2,2-4H3,(H,20,21,23)
InChIKeyXGMMKWMXPHBAGU-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.20
Rot. Bonds3

About N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide

N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide (PubChem CID 118692640) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide
PubChem CID118692640
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC NameN-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide
SMILESC#Cc1ccc2nc(NC(=O)CC(C)(C)C)n(C3=CC=C3)c2n1
InChIInChI=1S/C18H18N4O/c1-5-12-9-10-14-16(19-12)22(13-7-6-8-13)17(20-14)21-15(23)11-18(2,3)4/h1,6-10H,11H2,2-4H3,(H,20,21,23)
InChIKeyXGMMKWMXPHBAGU-UHFFFAOYSA-N
XLogP3.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 118938438
N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-3-methoxy-3-methylbutanamide
CID 118692496
N-[3-(cyclobutadienyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4-dimethylpentanamide
CID 118692455
ethyl 3-(cyclobutadienyl)-2-(3,3-dimethylbutanoylamino)benzimidazole-5-carboxylate
CID 118938358
3,3-dimethyl-N-[5-methyl-3-(3-methyl-1,2-oxazol-5-yl)imidazo[4,5-b]pyridin-2-yl]butanamide
CID 118697321
N-[3-(2,4-difluorophenyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide
CID 130359706
N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide
CID 90448043
3,3-dimethyl-N-[5-methyl-3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-b]pyridin-2-yl]butanamide
CID 130359669
N-[3-(cyclobutadienyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4-methoxypentanamide
CID 118692502
N-[1-(cyclobutadienyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dicyclopropyl-3-hydroxypropanamide
CID 118938261
N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
CID 118938260
N-[3-(cyclobutadienyl)-5-methylimidazo[4,5-b]pyridin-2-yl]-2-(4,4-difluoropiperidin-1-yl)acetamide
CID 118692448

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide (CID 118692640) is N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide is C#Cc1ccc2nc(NC(=O)CC(C)(C)C)n(C3=CC=C3)c2n1.
What is the InChIKey of N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide?
The InChIKey is XGMMKWMXPHBAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-5-12-9-10-14-16(19-12)22(13-7-6-8-13)17(20-14)21-15(23)11-18(2,3)4/h1,6-10H,11H2,2-4H3,(H,20,21,23).
What are the key properties of N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide?
N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide has a molecular weight of 306.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclobutadienyl)-5-ethynylimidazo[4,5-b]pyridin-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 118692640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).