2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine

C14H17ClF3N3 — CID 115521123

IUPAC2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(CCCl)n2CCCCC(F)(F)F
InChIInChI=1S/C14H17ClF3N3/c1-10-5-8-19-13-12(10)20-11(4-7-15)21(13)9-3-2-6-14(16,17)18/h5,8H,2-4,6-7,9H2,1H3
InChIKeyPKHHSSMXPYFHSY-UHFFFAOYSA-N
MW319.76 g/mol
LogP4.25
Rot. Bonds6

About 2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine

2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine (PubChem CID 115521123) has the molecular formula C14H17ClF3N3 and a molecular weight of 319.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine
PubChem CID115521123
Molecular FormulaC14H17ClF3N3
Molecular Weight319.76 g/mol
Exact Mass319.11
IUPAC Name2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine
SMILESCc1ccnc2c1nc(CCCl)n2CCCCC(F)(F)F
InChIInChI=1S/C14H17ClF3N3/c1-10-5-8-19-13-12(10)20-11(4-7-15)21(13)9-3-2-6-14(16,17)18/h5,8H,2-4,6-7,9H2,1H3
InChIKeyPKHHSSMXPYFHSY-UHFFFAOYSA-N
XLogP4.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-3,7-dimethylimidazo[4,5-b]pyridine
CID 79293422
2-[2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine
CID 79294107
N-[2-[2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-N-methylbutan-2-amine
CID 106004808
N-[2-[2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-N-methylpropan-2-amine
CID 79293158
3-[2-[2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420277
2-(2-chloroethyl)-7-methyl-3-[(2-methylpyrimidin-4-yl)methyl]imidazo[4,5-b]pyridine
CID 79277501
2-(2-chloroethyl)-7-methyl-3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridine
CID 79276456
3-[(4-bromophenyl)methyl]-2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridine
CID 79276187
2-(2-chloroethyl)-7-methyl-3-(2-methylbutyl)imidazo[4,5-b]pyridine
CID 79293597
2-(2-chloroethyl)-3-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylimidazo[4,5-b]pyridine
CID 115991019
2-(chloromethyl)-7-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-b]pyridine
CID 79293674
2-(2-chloroethyl)-3-(2-ethylhexyl)-7-methylimidazo[4,5-b]pyridine
CID 107817140

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine (CID 115521123) is 2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine is Cc1ccnc2c1nc(CCCl)n2CCCCC(F)(F)F.
What is the InChIKey of 2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine?
The InChIKey is PKHHSSMXPYFHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3/c1-10-5-8-19-13-12(10)20-11(4-7-15)21(13)9-3-2-6-14(16,17)18/h5,8H,2-4,6-7,9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine?
2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine has a molecular weight of 319.76 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-7-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 115521123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).