N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide

C19H21ClN4O2 — CID 118692520

IUPACN-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide
SMILESCC1(C)CCCC(CC(=O)Nc2nc3ccc(Cl)nc3n2C2=CC=C2)O1
InChIInChI=1S/C19H21ClN4O2/c1-19(2)10-4-7-13(26-19)11-16(25)23-18-21-14-8-9-15(20)22-17(14)24(18)12-5-3-6-12/h3,5-6,8-9,13H,4,7,10-11H2,1-2H3,(H,21,23,25)
InChIKeyPUPIBDMWKCOIBJ-UHFFFAOYSA-N
MW372.86 g/mol
LogP4.17
Rot. Bonds4

About N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide

N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide (PubChem CID 118692520) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide
PubChem CID118692520
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC NameN-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide
SMILESCC1(C)CCCC(CC(=O)Nc2nc3ccc(Cl)nc3n2C2=CC=C2)O1
InChIInChI=1S/C19H21ClN4O2/c1-19(2)10-4-7-13(26-19)11-16(25)23-18-21-14-8-9-15(20)22-17(14)24(18)12-5-3-6-12/h3,5-6,8-9,13H,4,7,10-11H2,1-2H3,(H,21,23,25)
InChIKeyPUPIBDMWKCOIBJ-UHFFFAOYSA-N
XLogP4.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide
CID 118692616
N-(5-chloro-3-propan-2-ylimidazo[4,5-b]pyridin-2-yl)-2-[(2S)-6,6-dimethyloxan-2-yl]acetamide
CID 118692549
N-(5-chloro-3-cyclobutylimidazo[4,5-b]pyridin-2-yl)-2-[(2S)-6,6-dimethyloxan-2-yl]acetamide
CID 118692535
N-(5-chloro-3-propan-2-ylimidazo[4,5-b]pyridin-2-yl)-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide
CID 129141383
N-(5-chloro-3-cyclobutylimidazo[4,5-b]pyridin-2-yl)-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide
CID 86290824
N-[5-chloro-3-(2-fluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide
CID 118699453
N-[5-chloro-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2S)-6,6-dimethyloxan-2-yl]acetamide
CID 118692485
N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-3-cyclohexyloxypropanamide
CID 118692499
N-(3-cyclobutyl-5-methylimidazo[4,5-b]pyridin-2-yl)-2-[(2S)-5,5-dimethyloxolan-2-yl]acetamide;methane
CID 159448450
N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-3-methoxy-3-methylbutanamide
CID 118692496
N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2-[(2S)-6,6-dimethyloxan-2-yl]acetamide
CID 118938346
N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide;N-(3-tert-butyl-5-chloroimidazo[4,5-b]pyridin-2-yl)-3-[(2-methylpropan-2-yl)oxy]propanamide;N-[5-chloro-3-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]-3-[(2-methylpropan-2-yl)oxy]propanamide;N-(3-cyclobutyl-5-methylimidazo[4,5-b]pyridin-2-yl)-2-(5,5-dimethyloxolan-2-yl)acetamide;N-(3-cyclobutyl-5-methylimidazo[4,5-b]pyridin-2-yl)-3-propan-2-yloxypropanamide
CID 159245965

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide?
The IUPAC name of N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide (CID 118692520) is N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide.
What is the SMILES notation for N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide?
The canonical SMILES for N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide is CC1(C)CCCC(CC(=O)Nc2nc3ccc(Cl)nc3n2C2=CC=C2)O1.
What is the InChIKey of N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide?
The InChIKey is PUPIBDMWKCOIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-19(2)10-4-7-13(26-19)11-16(25)23-18-21-14-8-9-15(20)22-17(14)24(18)12-5-3-6-12/h3,5-6,8-9,13H,4,7,10-11H2,1-2H3,(H,21,23,25).
What are the key properties of N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide?
N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide has a molecular weight of 372.86 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-(cyclobutadienyl)imidazo[4,5-b]pyridin-2-yl]-2-(6,6-dimethyloxan-2-yl)acetamide is sourced from PubChem (CID 118692520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).