3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide

C13H16Cl2N4O — CID 106097670

IUPAC3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1c(CCCl)nc2cc(Cl)cnc21
InChIInChI=1S/C13H16Cl2N4O/c1-13(2,6-10(16)20)19-11(3-4-14)18-9-5-8(15)7-17-12(9)19/h5,7H,3-4,6H2,1-2H3,(H2,16,20)
InChIKeyPSTHWQBFMUSXRM-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.48
Rot. Bonds5

About 3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide

3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide (PubChem CID 106097670) has the molecular formula C13H16Cl2N4O and a molecular weight of 315.20 g/mol. Its IUPAC name is 3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide
PubChem CID106097670
Molecular FormulaC13H16Cl2N4O
Molecular Weight315.20 g/mol
Exact Mass314.07
IUPAC Name3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1c(CCCl)nc2cc(Cl)cnc21
InChIInChI=1S/C13H16Cl2N4O/c1-13(2,6-10(16)20)19-11(3-4-14)18-9-5-8(15)7-17-12(9)19/h5,7H,3-4,6H2,1-2H3,(H2,16,20)
InChIKeyPSTHWQBFMUSXRM-UHFFFAOYSA-N
XLogP2.48
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097630
3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-N,2,2-trimethylpropanamide
CID 106278900
2-(2-chloroethyl)-3-(1-methoxy-2-methylpropan-2-yl)-6-methylimidazo[4,5-b]pyridine
CID 113470630
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097692
2-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)-2-methylpropanoic acid
CID 82143426
3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide
CID 106097636
6-chloro-2-(chloromethyl)-N,N-dimethylimidazo[4,5-b]pyridin-3-amine
CID 83018919
2-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]propanamide
CID 79301792
2-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)ethanethioamide
CID 82151314
3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide
CID 106097662
2-(6-chloro-2-propylimidazo[4,5-b]pyridin-3-yl)propanoic acid
CID 82061729
3-(2-tert-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanethioamide
CID 82151206

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide?
The IUPAC name of 3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide (CID 106097670) is 3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide.
What is the SMILES notation for 3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide?
The canonical SMILES for 3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide is CC(C)(CC(N)=O)n1c(CCCl)nc2cc(Cl)cnc21.
What is the InChIKey of 3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide?
The InChIKey is PSTHWQBFMUSXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O/c1-13(2,6-10(16)20)19-11(3-4-14)18-9-5-8(15)7-17-12(9)19/h5,7H,3-4,6H2,1-2H3,(H2,16,20).
What are the key properties of 3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide?
3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide has a molecular weight of 315.20 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 106097670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).